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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015667

Secondary Accession Numbers

HMDB15667

Metabolite Identification

Common Name

Sulfaphenazole

Description

Sulfaphenazole, also known as sulfabid or sulphafenazol, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Sulfaphenazole is a drug which is used for the treatment bacterial infections. Based on a literature review a small amount of articles have been published on Sulfaphenazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015667
     RDKit          3D
Sulfaphenazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6520   -0.8847    1.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.4540    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.4301   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.0957   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2527   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.6013   -1.9367 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1115    2.0120   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.3107   -3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3928   -1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.0997    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    2.0957    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.4956    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    1.7308    1.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.9048    0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.0345    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3469   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.5343   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.8820   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -2.3198    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.4051    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.1943   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8779    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847   -1.2414    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.8536    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.4807    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.8680   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -0.3513   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    2.5376    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    3.2705    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    1.4184   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -0.2084   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -2.5898   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3969    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7328    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.2216   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    1.6210    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 14 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

5335
  Mrv0541 02241213002D          

 22 24  0  0  0  0            999 V2000
    2.8602   -0.2067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    2.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015667

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

> <INCHI_KEY>
QWCJHSGMANYXCW-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2S

> <MOLECULAR_WEIGHT>
314.362

> <EXACT_MASS>
314.083746402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.817811275190735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8070946609999998

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8978764095309355

> <JCHEM_PKA_STRONGEST_BASIC>
2.430432336781006

> <JCHEM_POLAR_SURFACE_AREA>
90.01

> <JCHEM_REFRACTIVITY>
85.20560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
merian

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015667
     RDKit          3D
Sulfaphenazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6520   -0.8847    1.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.4540    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.4301   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.0957   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2527   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.6013   -1.9367 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1115    2.0120   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.3107   -3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3928   -1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.0997    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    2.0957    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.4956    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    1.7308    1.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.9048    0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.0345    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3469   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.5343   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.8820   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -2.3198    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.4051    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.1943   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8779    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847   -1.2414    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.8536    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.4807    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.8680   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -0.3513   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    2.5376    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    3.2705    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    1.4184   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -0.2084   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -2.5898   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3969    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7328    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.2216   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    1.6210    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 14 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5335                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       5.339  -0.386   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       6.879  -0.386   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.799  -0.386   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.834   3.456   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.339   1.154   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.340   3.776   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       5.339  -6.546   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.673   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.339  -1.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.689   4.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.080   1.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.005  -2.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.673  -2.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.110   2.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.005  -4.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.673  -4.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.224   4.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.009   5.993   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.339  -5.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080   5.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.865   7.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.400   6.547   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    9                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    6    8   10                                                  
CONECT    5    1    8                                                       
CONECT    6    4   14                                                       
CONECT    7   19                                                            
CONECT    8    4    5   11                                                  
CONECT    9    1   12   13                                                  
CONECT   10    4   17   18                                                  
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13    9   16                                                       
CONECT   14    6   11                                                       
CONECT   15   12   19                                                       
CONECT   16   13   19                                                       
CONECT   17   10   20                                                       
CONECT   18   10   21                                                       
CONECT   19    7   15   16                                                  
CONECT   20   17   22                                                       
CONECT   21   18   22                                                       
CONECT   22   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0015667
HETATM    1  N1  UNL     1       5.652  -0.885   1.369  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.540  -0.454   0.595  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.808  -1.430  -0.067  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.718  -1.096  -0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.365   0.253  -0.933  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.978   0.601  -1.937  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.111   2.012  -2.449  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.064  -0.311  -3.134  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.507   0.393  -1.117  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.932   1.100   0.015  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.288   2.096   0.702  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.090   2.496   1.757  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.188   1.731   1.674  1.00  0.00           N  
HETATM   14  N4  UNL     1      -2.104   0.905   0.649  1.00  0.00           N  
HETATM   15  C8  UNL     1      -3.128  -0.034   0.307  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.363   0.347  -0.170  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.354  -0.534  -0.502  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.095  -1.882  -0.348  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.870  -2.320   0.128  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.890  -1.405   0.455  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.096   1.194  -0.275  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.193   0.878   0.501  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.485  -1.241   0.853  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.655  -0.854   2.405  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.115  -2.481   0.032  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.150  -1.868  -1.353  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.157  -0.351  -1.521  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.660   2.538   0.515  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.845   3.271   2.480  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.542   1.418  -0.283  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.317  -0.208  -0.875  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.879  -2.590  -0.610  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.706  -3.397   0.235  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.929  -1.733   0.827  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.837   2.222  -0.349  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.756   1.621   1.010  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3   22
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   21
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   27
CONECT   10   11   11   14
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   19   32
CONECT   19   20   20   33
CONECT   20   34
CONECT   21   22   22   35
CONECT   22   36
END

HMDB0015667
     RDKit          3D
Sulfaphenazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6520   -0.8847    1.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.4540    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.4301   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.0957   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2527   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.6013   -1.9367 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1115    2.0120   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.3107   -3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3928   -1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.0997    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    2.0957    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.4956    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    1.7308    1.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.9048    0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.0345    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3469   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.5343   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.8820   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -2.3198    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.4051    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.1943   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8779    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847   -1.2414    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.8536    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.4807    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.8680   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -0.3513   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    2.5376    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    3.2705    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    1.4184   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -0.2084   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -2.5898   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3969    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.7328    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.2216   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    1.6210    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 14 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-5-sulfanilamidopyrazole	ChEBI
3-(p-Aminobenzenesulfonamido)-2-phenylpyrazole	ChEBI
5-Sulfanilamido-1-phenylpyrazole	ChEBI
N'-(1-phenylpyrazol-5-yl)sulfanilamide	ChEBI
N(1)-(1-Phenylpyrazol-5-yl)sulfanilamide	ChEBI
Sulfabid	ChEBI
Sulfafenazol	ChEBI
Sulfaphenazol	ChEBI
Sulfaphenazolum	ChEBI
Sulphaphenazole	ChEBI
1-Phenyl-5-sulphanilamidopyrazole	Generator
3-(p-Aminobenzenesulphonamido)-2-phenylpyrazole	Generator
5-Sulphanilamido-1-phenylpyrazole	Generator
N'-(1-phenylpyrazol-5-yl)sulphanilamide	Generator
N(1)-(1-Phenylpyrazol-5-yl)sulphanilamide	Generator
Sulphabid	Generator
Sulphafenazol	Generator
Sulphaphenazol	Generator
Sulphaphenazolum	Generator
Phenylsulfapyrazole	HMDB
Sulfaphenazon	HMDB
Sulfaphenylpipazol	HMDB
Sulfaphenylpyrazol	HMDB
Sulfaphenylpyrazole	HMDB
Sulfonylpyrazol	HMDB
Sulphenazole	HMDB

Chemical Formula

C₁₅H₁₄N₄O₂S

Average Molecular Weight

314.362

Monoisotopic Molecular Weight

314.083746402

IUPAC Name

4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

Traditional Name

merian

CAS Registry Number

526-08-9

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

InChI Key

QWCJHSGMANYXCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Aminobenzenesulfonamide
Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:77780 )
substituted aniline (CHEBI:77780 )
sulfonamide (CHEBI:77780 )
primary amino compound (CHEBI:77780 )
sulfonamide antibiotic (CHEBI:77780 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015667)

Source

Exogenous

Exogenous (HMDB: HMDB0015667)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	101 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.52	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	170.011	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001142

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.81	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	31.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.839	31661259
DarkChem	[M-H]-	173.831	31661259
DeepCCS	[M+H]+	170.412	30932474
DeepCCS	[M-H]-	168.054	30932474
DeepCCS	[M-2H]-	201.897	30932474
DeepCCS	[M+Na]+	177.186	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	169.8	32859911
AllCCS	[M+Na-2H]-	169.3	32859911
AllCCS	[M+HCOO]-	168.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.44 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2282 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1431.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	428.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	824.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	304.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1076.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	323.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	164.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	124.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfaphenazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1	4617.9	Standard polar	33892256
Sulfaphenazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1	3122.3	Standard non polar	33892256
Sulfaphenazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1	3095.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfaphenazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	3122.2	Semi standard non polar	33892256
Sulfaphenazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	3032.7	Standard non polar	33892256
Sulfaphenazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	4093.6	Standard polar	33892256
Sulfaphenazole,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	3010.2	Semi standard non polar	33892256
Sulfaphenazole,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	2956.6	Standard non polar	33892256
Sulfaphenazole,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	4311.6	Standard polar	33892256
Sulfaphenazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C	2997.8	Semi standard non polar	33892256
Sulfaphenazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C	3096.4	Standard non polar	33892256
Sulfaphenazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C	3891.9	Standard polar	33892256
Sulfaphenazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1	3040.7	Semi standard non polar	33892256
Sulfaphenazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1	3062.1	Standard non polar	33892256
Sulfaphenazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1	3800.4	Standard polar	33892256
Sulfaphenazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2999.6	Semi standard non polar	33892256
Sulfaphenazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3149.7	Standard non polar	33892256
Sulfaphenazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3638.0	Standard polar	33892256
Sulfaphenazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	3321.7	Semi standard non polar	33892256
Sulfaphenazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	3253.9	Standard non polar	33892256
Sulfaphenazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1	4136.5	Standard polar	33892256
Sulfaphenazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	3239.5	Semi standard non polar	33892256
Sulfaphenazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	3176.3	Standard non polar	33892256
Sulfaphenazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1	4261.2	Standard polar	33892256
Sulfaphenazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3445.7	Semi standard non polar	33892256
Sulfaphenazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3509.1	Standard non polar	33892256
Sulfaphenazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=NN2C2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3898.3	Standard polar	33892256
Sulfaphenazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3451.6	Semi standard non polar	33892256
Sulfaphenazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3502.5	Standard non polar	33892256
Sulfaphenazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3867.1	Standard polar	33892256
Sulfaphenazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3610.0	Semi standard non polar	33892256
Sulfaphenazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3784.5	Standard non polar	33892256
Sulfaphenazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=NN2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3746.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfaphenazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-5950000000-0cc1951df9ab2bdd4675	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfaphenazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfaphenazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 10V, Positive-QTOF	splash10-014j-0369000000-abf75c05199abdf7dc00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 20V, Positive-QTOF	splash10-0a4i-1931000000-5ab680fc3ed5a09f2386	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 40V, Positive-QTOF	splash10-0006-9100000000-f48bf2b095d990894ea0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 10V, Negative-QTOF	splash10-03di-0019000000-8f511cbfebf17d64870f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 20V, Negative-QTOF	splash10-0bt9-1957000000-f98142e1f3bb59e62561	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 40V, Negative-QTOF	splash10-0a4i-3900000000-5a7bf1e5e310f28b21ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 10V, Positive-QTOF	splash10-014i-0009000000-8d0af0efab416cc5ca81	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 20V, Positive-QTOF	splash10-07vi-0906000000-b06561ce36f4b0319188	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 40V, Positive-QTOF	splash10-03dl-9820000000-bf5f1c3818380fd877d4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 10V, Negative-QTOF	splash10-03di-0009000000-2c8716213a23f0f4f873	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 20V, Negative-QTOF	splash10-03di-0009000000-5421c12fd130b6aad336	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaphenazole 40V, Negative-QTOF	splash10-0a4l-8941000000-6ea16e7d043301a176c4	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06729	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06729	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06729

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfaphenazole

METLIN ID

Not Available

PubChem Compound

5335

PDB ID

Not Available

ChEBI ID

77780

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Cytochrome P450 2A6

General function:: Involved in monooxygenase activity
Specific function:: Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:: CYP2A6
Uniprot ID:: P11509
Molecular weight:: 56517.005

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Sulfaphenazole (HMDB0015667)

MOL for HMDB0015667 (Sulfaphenazole)

3D MOL for HMDB0015667 (Sulfaphenazole)

3D SDF for HMDB0015667 (Sulfaphenazole)

3D-SDF for HMDB0015667 (Sulfaphenazole)

PDB for HMDB0015667 (Sulfaphenazole)

3D PDB for HMDB0015667 (Sulfaphenazole)

SMILES for HMDB0015667 (Sulfaphenazole)

INCHI for HMDB0015667 (Sulfaphenazole)

Structure for HMDB0015667 (Sulfaphenazole)

3D Structure for HMDB0015667 (Sulfaphenazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References