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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:55:11 UTC

Update Date

2021-09-26 23:14:24 UTC

HMDB ID

HMDB0257826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole

Description

1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole, also known as 4-(5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazol-1-yl)benzenesulfonamide or daxocox, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1h-pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112120552D          

 27 29  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -5.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -4.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END

HMDB0257826
     RDKit          3D
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluorometh...
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5649    2.1274    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.8272   -0.3735 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1491   -0.3476   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    1.2750   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3383   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.5117    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.9724    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.6157    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.1035    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.0173    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -2.5592    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -3.5623    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -3.3164    1.2113 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.4135    2.7416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -4.8604    0.9900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.0243   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.7710   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.5041   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.4223   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    2.6834   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    3.0924   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    4.3369    0.1825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    2.2050    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.9346    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.0073    1.6734 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2534   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.7023   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    1.8675    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    2.3007    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.7733    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.6241    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.7524   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -1.8550   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.7309   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.1022   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    3.3859   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    2.4896    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.5858   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.3698   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 17  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 26 38  1  0
 27 39  1  0
M  END


  Mrv1652309112120552D          

 27 29  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -5.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -4.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257826

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F5N3O2S/c17-9-1-6-12(13(18)7-9)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-7,14H,8H2,(H2,22,25,26)

> <INCHI_KEY>
ZZMJXWXXMAAPLI-UHFFFAOYSA-N

> <FORMULA>
C16H12F5N3O2S

> <MOLECULAR_WEIGHT>
405.34

> <EXACT_MASS>
405.057038627

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35959865903956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.014405783666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.742953493065603

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.641447366469968

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6135197512650169

> <JCHEM_POLAR_SURFACE_AREA>
75.76

> <JCHEM_REFRACTIVITY>
97.76179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257826
     RDKit          3D
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluorometh...
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5649    2.1274    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.8272   -0.3735 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1491   -0.3476   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    1.2750   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3383   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.5117    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.9724    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.6157    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.1035    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.0173    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -2.5592    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -3.5623    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -3.3164    1.2113 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.4135    2.7416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -4.8604    0.9900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.0243   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.7710   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.5041   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.4223   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    2.6834   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    3.0924   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    4.3369    0.1825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    2.2050    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.9346    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.0073    1.6734 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2534   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.7023   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    1.8675    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    2.3007    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.7733    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.6241    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.7524   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -1.8550   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.7309   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.1022   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    3.3859   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    2.4896    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.5858   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.3698   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 17  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 26 38  1  0
 27 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       1.334   0.770   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       2.874  -0.770   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -0.206  -0.770   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -3.057  -9.663   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -3.962 -10.909   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.811 -10.569   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.303  -8.758   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       5.724  -9.663   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       5.167  -4.358   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    2   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0257826
HETATM    1  N1  UNL     1       5.565   2.127   0.698  1.00  0.00           N  
HETATM    2  S1  UNL     1       5.218   0.827  -0.374  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.149  -0.348  -0.117  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.431   1.275  -1.790  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.532   0.338  -0.192  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.172  -0.512   0.844  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.889  -0.972   0.996  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.891  -0.616   0.120  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.426  -1.104   0.191  1.00  0.00           N  
HETATM   10  N3  UNL     1      -0.959  -2.017   1.094  1.00  0.00           N  
HETATM   11  C5  UNL     1      -2.042  -2.559   0.599  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.800  -3.562   1.365  1.00  0.00           C  
HETATM   13  F1  UNL     1      -4.173  -3.316   1.211  1.00  0.00           F  
HETATM   14  F2  UNL     1      -2.502  -3.413   2.742  1.00  0.00           F  
HETATM   15  F3  UNL     1      -2.533  -4.860   0.990  1.00  0.00           F  
HETATM   16  C7  UNL     1      -2.293  -2.024  -0.772  1.00  0.00           C  
HETATM   17  C8  UNL     1      -1.473  -0.771  -0.710  1.00  0.00           C  
HETATM   18  C9  UNL     1      -2.150   0.504  -0.566  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.261   1.422  -1.604  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.754   2.683  -1.354  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.149   3.092  -0.143  1.00  0.00           C  
HETATM   22  F4  UNL     1      -3.635   4.337   0.182  1.00  0.00           F  
HETATM   23  C13 UNL     1      -3.065   2.205   0.968  1.00  0.00           C  
HETATM   24  C14 UNL     1      -2.556   0.935   0.673  1.00  0.00           C  
HETATM   25  F5  UNL     1      -2.460   0.007   1.673  1.00  0.00           F  
HETATM   26  C15 UNL     1       1.234   0.253  -0.937  1.00  0.00           C  
HETATM   27  C16 UNL     1       2.540   0.702  -1.061  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.359   1.867   1.329  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.736   2.301   1.295  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.972  -0.773   1.540  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.617  -1.624   1.827  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.893  -2.752  -1.507  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.369  -1.855  -0.993  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.010  -0.731  -1.785  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.924   1.102  -2.613  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.809   3.386  -2.186  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.379   2.490   1.911  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.501   0.586  -1.659  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.808   1.370  -1.886  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   27
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   26
CONECT    9   10   17
CONECT   10   11   11
CONECT   11   12   16
CONECT   12   13   14   15
CONECT   16   17   32   33
CONECT   17   18   34
CONECT   18   19   19   24
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22   23
CONECT   23   24   24   37
CONECT   24   25
CONECT   26   27   27   38
CONECT   27   39
END

HMDB0257826
     RDKit          3D
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluorometh...
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5649    2.1274    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.8272   -0.3735 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1491   -0.3476   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    1.2750   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3383   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.5117    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.9724    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.6157    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.1035    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.0173    1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -2.5592    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -3.5623    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -3.3164    1.2113 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.4135    2.7416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -4.8604    0.9900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.0243   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.7710   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.5041   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.4223   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    2.6834   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    3.0924   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    4.3369    0.1825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    2.2050    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.9346    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.0073    1.6734 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2534   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.7023   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    1.8675    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    2.3007    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.7733    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.6241    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.7524   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -1.8550   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.7309   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.1022   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    3.3859   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    2.4896    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.5858   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.3698   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 17  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 26 38  1  0
 27 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Aminosulfonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole	Generator
4-[5-(2,4-Difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulphonamide	HMDB
4-(5-(2,4-Difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazol-1-yl)benzenesulfonamide	HMDB
Daxocox	MeSH

Chemical Formula

C₁₆H₁₂F₅N₃O₂S

Average Molecular Weight

405.34

Monoisotopic Molecular Weight

405.057038627

IUPAC Name

4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

Traditional Name

4-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C16H12F5N3O2S/c17-9-1-6-12(13(18)7-9)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-7,14H,8H2,(H2,22,25,26)

InChI Key

ZZMJXWXXMAAPLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Organosulfonic acid amide
Pyrazoline
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
N-alkylated hydrazone
Hydrazone
Azacycle
Organoheterocyclic compound
Alkyl halide
Alkyl fluoride
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.67	ALOGPS
logP	4.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.64	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.76 m³·mol⁻¹	ChemAxon
Polarizability	33.36 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
DeepCCS	[M+H]+	182.151	30932474
DeepCCS	[M-H]-	179.793	30932474
DeepCCS	[M-2H]-	213.397	30932474
DeepCCS	[M+Na]+	188.536	30932474

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.	4.91 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9226 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2437.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	461.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	247.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	715.3 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	768.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1444.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	535.4 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	1524.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	267.3 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	23.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F	3738.2	Standard polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F	2432.5	Standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole	NS(=O)(=O)C1=CC=C(C=C1)N1N=C(CC1C1=C(F)C=C(F)C=C1)C(F)(F)F	2940.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	2657.5	Semi standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	2861.9	Standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3519.8	Standard polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	2640.1	Semi standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3058.4	Standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3457.5	Standard polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	2870.0	Semi standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3108.9	Standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3518.1	Standard polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3114.0	Semi standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3517.0	Standard non polar	33892256
1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)CC2C2=CC=C(F)C=C2F)C=C1	3475.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1539000000-44c2546d3832562fa859	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8128703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9953093

PDB ID

Not Available

ChEBI ID

Not Available

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole (HMDB0257826)

MOL for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

3D MOL for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

3D SDF for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

3D-SDF for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

PDB for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

3D PDB for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

SMILES for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

INCHI for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

Structure for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

3D Structure for HMDB0257826 (1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra