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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:58:09 UTC

Update Date

2021-09-26 23:16:56 UTC

HMDB ID

HMDB0259408

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-

Description

N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboximidic acid belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanecarboxamide, n-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)- 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


  Mrv1652309112123582D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

HMDB0259408
     RDKit          3D
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyr...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.1588    2.6274    1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.6610    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    1.2135   -0.7118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4951    1.3547   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.0388   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    0.7604   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.4486   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.2358    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.4428    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.9396    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -4.2728    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -4.6005    1.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.1765    0.9813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.2054    2.9042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.1370    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.9047   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.0995   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.4608   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.6110   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.4794   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.1953   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.0581   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2599    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.3438    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    1.6800   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    1.7566    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    3.5180    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    2.7459    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    2.8200    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    3.5819   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.3794   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -3.0709    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -2.5311    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9209   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8142   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.2580   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.2660   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.6437   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.0655   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.6610    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.6202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.3059    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.0236    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    2.0724   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    2.5033   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  9 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv1652309112123582D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259408

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)NC1=C(NC(=O)C2CCCCC2)C=C(C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-13-12(8-11(9-19-13)15(16,17)18)20-14(22)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,19,21)(H,20,22)

> <INCHI_KEY>
TUWCZRFHNIOVTC-UHFFFAOYSA-N

> <FORMULA>
C15H20F3N3O3S

> <MOLECULAR_WEIGHT>
379.4

> <EXACT_MASS>
379.117747179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55923174125733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboxamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.111228340333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.618724481731535

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3148289831015445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1026969155635675

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
87.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259408
     RDKit          3D
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyr...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.1588    2.6274    1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.6610    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    1.2135   -0.7118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4951    1.3547   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.0388   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    0.7604   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.4486   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.2358    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.4428    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.9396    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -4.2728    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -4.6005    1.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.1765    0.9813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.2054    2.9042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.1370    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.9047   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.0995   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.4608   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.6110   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.4794   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.1953   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.0581   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2599    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.3438    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    1.6800   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    1.7566    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    3.5180    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    2.7459    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    2.8200    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    3.5819   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.3794   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -3.0709    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -2.5311    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9209   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8142   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.2580   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.2660   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.6437   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.0655   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.6610    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.6202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.3059    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.0236    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    2.0724   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    2.5033   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  9 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.564  -3.644   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.104  -0.976   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       2.667 -10.780   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.127  -9.240   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.207  -9.240   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0259408
HETATM    1  C1  UNL     1      -4.159   2.627   1.637  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.485   2.661   0.181  1.00  0.00           C  
HETATM    3  S1  UNL     1      -4.115   1.213  -0.712  1.00  0.00           S  
HETATM    4  O1  UNL     1      -4.495   1.355  -2.187  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.911   0.039  -0.158  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.447   0.760  -0.713  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.077  -0.449  -0.100  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.036  -1.236   0.490  1.00  0.00           N  
HETATM    9  C4  UNL     1      -2.718  -2.443   1.008  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.449  -2.940   0.974  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.089  -4.273   1.536  1.00  0.00           C  
HETATM   12  F1  UNL     1       0.221  -4.600   1.281  1.00  0.00           F  
HETATM   13  F2  UNL     1      -1.987  -5.176   0.981  1.00  0.00           F  
HETATM   14  F3  UNL     1      -1.249  -4.205   2.904  1.00  0.00           F  
HETATM   15  C7  UNL     1      -0.456  -2.137   0.374  1.00  0.00           C  
HETATM   16  C8  UNL     1      -0.778  -0.905  -0.156  1.00  0.00           C  
HETATM   17  N3  UNL     1       0.208  -0.099  -0.734  1.00  0.00           N  
HETATM   18  C9  UNL     1       1.537  -0.461  -0.999  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.038  -1.611  -0.740  1.00  0.00           O  
HETATM   20  C10 UNL     1       2.526   0.479  -1.633  1.00  0.00           C  
HETATM   21  C11 UNL     1       3.829  -0.195  -1.891  1.00  0.00           C  
HETATM   22  C12 UNL     1       4.833  -0.058  -0.797  1.00  0.00           C  
HETATM   23  C13 UNL     1       4.270   0.260   0.561  1.00  0.00           C  
HETATM   24  C14 UNL     1       3.244   1.344   0.583  1.00  0.00           C  
HETATM   25  C15 UNL     1       2.645   1.680  -0.741  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.609   1.757   2.135  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.690   3.518   2.093  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.059   2.746   1.838  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.612   2.820   0.109  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.023   3.582  -0.278  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.768   1.379  -1.172  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.478  -3.071   1.471  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.534  -2.531   0.362  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.022   0.921  -0.994  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.031   0.814  -2.566  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.281   0.258  -2.817  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.635  -1.266  -2.164  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.638   0.644  -1.040  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.333  -1.066  -0.699  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.928  -0.661   1.103  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.132   0.620   1.178  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.615   2.306   1.040  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.418   1.024   1.281  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.619   2.072  -0.569  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.198   2.503  -1.260  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   31
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   34
CONECT   18   19   19   20
CONECT   20   21   25   35
CONECT   21   22   36   37
CONECT   22   23   38   39
CONECT   23   24   40   41
CONECT   24   25   42   43
CONECT   25   44   45
END

HMDB0259408
     RDKit          3D
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyr...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.1588    2.6274    1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.6610    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    1.2135   -0.7118 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4951    1.3547   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.0388   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    0.7604   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.4486   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.2358    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.4428    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.9396    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -4.2728    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -4.6005    1.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.1765    0.9813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.2054    2.9042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.1370    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.9047   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.0995   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.4608   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.6110   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.4794   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.1953   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.0581   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2599    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.3438    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    1.6800   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    1.7566    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    3.5180    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    2.7459    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    2.8200    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    3.5819   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.3794   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -3.0709    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -2.5311    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9209   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8142   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.2580   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.2660   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.6437   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.0655   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.6610    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.6202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.3059    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.0236    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    2.0724   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    2.5033   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  9 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-Ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboximidate	Generator
N-[2-Ethanesulphonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboximidate	Generator
N-[2-Ethanesulphonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboximidic acid	Generator
N-((2-Ethylsulfonylamino)-5-trifluoromethyl-3-pyridyl)cyclohexanecarboxamide monohydrate sodium salt	MeSH

Chemical Formula

C₁₅H₂₀F₃N₃O₃S

Average Molecular Weight

379.4

Monoisotopic Molecular Weight

379.117747179

IUPAC Name

N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboxamide

Traditional Name

N-[2-ethanesulfonamido-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboxamide

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)NC1=C(NC(=O)C2CCCCC2)C=C(C=N1)C(F)(F)F

InChI Identifier

InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-13-12(8-11(9-19-13)15(16,17)18)20-14(22)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,19,21)(H,20,22)

InChI Key

TUWCZRFHNIOVTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Pyridine
Organic sulfonic acid amide
Organosulfonic acid amide
Imidolactam
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Carbonyl group
Alkyl halide
Organic oxide
Alkyl fluoride
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
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)

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	3.02	ALOGPS
logP	3.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	35.56 Å³	ChemAxon
Number of Rings	2	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]+	184.245	30932474
DeepCCS	[M-H]-	181.581	30932474
DeepCCS	[M-2H]-	216.179	30932474
DeepCCS	[M+Na]+	191.813	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-	CCS(=O)(=O)NC1=C(NC(=O)C2CCCCC2)C=C(C=N1)C(F)(F)F	3988.7	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-	CCS(=O)(=O)NC1=C(NC(=O)C2CCCCC2)C=C(C=N1)C(F)(F)F	2614.1	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-	CCS(=O)(=O)NC1=C(NC(=O)C2CCCCC2)C=C(C=N1)C(F)(F)F	2563.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C	2448.8	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C	2708.4	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C	3482.6	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C	2400.5	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C	2621.5	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C	3359.7	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	2423.2	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	2834.9	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3151.7	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	2688.4	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	2964.3	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1NC(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	3500.0	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	2615.8	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	2877.4	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,1TBDMS,isomer #2	CCS(=O)(=O)NC1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C	3401.2	Standard polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2824.7	Semi standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.6	Standard non polar	33892256
Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=NC=C(C(F)(F)F)C=C1N(C(=O)C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3242.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9164000000-2eddd7f3529485f5b45f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)- 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

136140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)- (HMDB0259408)

MOL for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

3D MOL for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

3D SDF for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

3D-SDF for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

PDB for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

3D PDB for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

SMILES for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

INCHI for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

Structure for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

3D Structure for HMDB0259408 (Cyclohexanecarboxamide, N-(2-((ethylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra