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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:11 UTC

Update Date

2021-09-26 23:03:48 UTC

HMDB ID

HMDB0251662

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide

Description

E-4031 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. E-4031 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on E-4031. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 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


  Mrv1652309112111032D          

 28 30  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0251662
     RDKit          3D
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesu...
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.0642   -0.2650   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.8592   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -1.6477    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.2345    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -2.0099    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.2246   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -0.9174   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.3515   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.2222    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.6354    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.3291   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    2.0485    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1995    0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.5640    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.3001    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.8834    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870    0.6876   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.2408   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -1.4090   -0.1879 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0685   -1.7060    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092   -2.3592   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487   -1.6988   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -0.0434   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.3809   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    2.2697    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.5042    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -0.6495   -1.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.0331   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    0.5544    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    0.0872   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899   -1.8286    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -2.8660    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.4578    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.7985   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -1.7363   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.1882   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6281   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7393   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -1.6389    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.5990    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.2973    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    1.0167   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.2233    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    2.4680    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7923    0.8492   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.0831    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601   -1.3945    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -2.7496    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -0.9761   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.2349   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    3.0720    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7525   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    2.1148    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.4775    1.7368 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 27  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END


  Mrv1652309112111032D          

 28 30  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251662

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

> <INCHI_KEY>
SRUISGSHWFJION-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O3S

> <MOLECULAR_WEIGHT>
401.53

> <EXACT_MASS>
401.177312915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60806701023592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.008635750466183

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.565408267027436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.862118090160493

> <JCHEM_PKA_STRONGEST_BASIC>
7.916403094132922

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
110.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251662
     RDKit          3D
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesu...
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.0642   -0.2650   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.8592   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -1.6477    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.2345    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -2.0099    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.2246   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -0.9174   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.3515   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.2222    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.6354    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.3291   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    2.0485    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1995    0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.5640    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.3001    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.8834    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870    0.6876   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.2408   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -1.4090   -0.1879 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0685   -1.7060    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092   -2.3592   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487   -1.6988   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -0.0434   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.3809   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    2.2697    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.5042    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -0.6495   -1.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.0331   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    0.5544    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    0.0872   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899   -1.8286    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -2.8660    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.4578    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.7985   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -1.7363   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.1882   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6281   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7393   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -1.6389    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.5990    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.2973    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    1.0167   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.2233    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    2.4680    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7923    0.8492   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.0831    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601   -1.3945    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -2.7496    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -0.9761   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.2349   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    3.0720    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7525   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    2.1148    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.4775    1.7368 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 27  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   25  S   UNK     0      21.339 -16.940   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      22.673 -17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.569 -18.274   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.109 -15.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0251662
HETATM    1  C1  UNL     1       8.064  -0.265  -0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.719  -0.859  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.556  -1.648   0.927  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.348  -2.234   1.223  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.277  -2.010   0.355  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.496  -1.225  -0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.409  -0.917  -1.714  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.739   0.351  -1.277  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.139   0.222   0.016  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.992  -0.635   0.031  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.160   0.085   0.744  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.415   1.329  -0.036  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.652   2.048   0.297  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.530   3.200   0.813  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.008   1.564   0.096  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.111   2.300   0.535  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.408   1.883   0.345  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.687   0.688  -0.306  1.00  0.00           C  
HETATM   19  N2  UNL     1      -7.019   0.241  -0.512  1.00  0.00           N  
HETATM   20  S1  UNL     1      -7.386  -1.409  -0.188  1.00  0.00           S  
HETATM   21  C17 UNL     1      -7.068  -1.706   1.540  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.609  -2.359  -1.064  1.00  0.00           O  
HETATM   23  O3  UNL     1      -8.849  -1.699  -0.500  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.606  -0.043  -0.742  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.283   0.381  -0.549  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.764   2.270   0.117  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.956   1.504   0.617  1.00  0.00           C  
HETATM   28  N3  UNL     1       5.688  -0.649  -1.016  1.00  0.00           N  
HETATM   29  H1  UNL     1       8.829  -1.033  -0.181  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.206   0.554   0.321  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.179   0.087  -1.467  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.390  -1.829   1.611  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.192  -2.866   2.105  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.329  -2.458   0.560  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.826  -0.798  -2.734  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.657  -1.736  -1.725  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.471   1.188  -1.327  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.915   0.628  -1.986  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.638  -0.739  -1.035  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.134  -1.639   0.428  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.989  -0.599   0.818  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.185   0.297   1.787  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.517   1.017  -1.110  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.898   3.223   1.038  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.252   2.468   0.694  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.792   0.849  -0.849  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.214  -1.083   1.902  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.960  -1.394   2.116  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.789  -2.750   1.682  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.750  -0.976  -1.253  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.466  -0.235  -0.929  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.544   3.072   0.880  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.007   2.753  -0.872  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.864   2.115   0.343  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.904   1.477   1.737  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7   28   28
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   27
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   26   43
CONECT   13   14   14   15
CONECT   15   16   16   25
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   24
CONECT   19   20   46
CONECT   20   21   22   22   23
CONECT   20   23
CONECT   21   47   48   49
CONECT   24   25   25   50
CONECT   25   51
CONECT   26   27   52   53
CONECT   27   54   55
END

HMDB0251662
     RDKit          3D
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesu...
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.0642   -0.2650   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.8592   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -1.6477    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.2345    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -2.0099    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.2246   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -0.9174   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.3515   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.2222    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.6354    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.3291   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    2.0485    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1995    0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.5640    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.3001    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.8834    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870    0.6876   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.2408   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -1.4090   -0.1879 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0685   -1.7060    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092   -2.3592   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487   -1.6988   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -0.0434   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.3809   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    2.2697    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.5042    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -0.6495   -1.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.0331   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    0.5544    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    0.0872   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899   -1.8286    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -2.8660    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.4578    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.7985   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -1.7363   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.1882   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6281   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7393   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -1.6389    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.5990    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.2973    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    1.0167   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.2233    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    2.4680    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7923    0.8492   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.0831    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601   -1.3945    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -2.7496    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -0.9761   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.2349   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    3.0720    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7525   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    2.1148    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.4775    1.7368 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 27  9  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-6-(2-(4-(4-methylsulfonylamino)benzoylpiperidin-1-yl)ethyl)pyridine	MeSH
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulphonamide	Generator

Chemical Formula

C₂₁H₂₇N₃O₃S

Average Molecular Weight

401.53

Monoisotopic Molecular Weight

401.177312915

IUPAC Name

N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide

Traditional Name

N-(4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl}phenyl)methanesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1

InChI Identifier

InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

InChI Key

SRUISGSHWFJION-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Sulfanilide
Aryl alkyl ketone
Benzoyl
Aralkylamine
Methylpyridine
Pyridine
Gamma-aminoketone
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid amide
Piperidine
Organosulfonic acid amide
Heteroaromatic compound
Organosulfonic acid or derivatives
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:34732 )

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	2.85	ALOGPS
logP	1.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.09 m³·mol⁻¹	ChemAxon
Polarizability	44.61 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.264	30932474
DeepCCS	[M-H]-	192.906	30932474
DeepCCS	[M-2H]-	227.382	30932474
DeepCCS	[M+Na]+	203.598	30932474
AllCCS	[M+H]+	196.6	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	198.9	32859911
AllCCS	[M+Na]+	199.6	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide	CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1	5113.6	Standard polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide	CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1	3547.8	Standard non polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide	CC1=NC(CCN2CCC(CC2)C(=O)C2=CC=C(NS(C)(=O)=O)C=C2)=CC=C1	3652.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	3446.4	Semi standard non polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	3332.7	Standard non polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	4496.5	Standard polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TBDMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	3632.8	Semi standard non polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TBDMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	3554.2	Standard non polar	33892256
N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide,1TBDMS,isomer #1	CC1=CC=CC(CCN2CCC(C(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C3)CC2)=N1	4517.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2932000000-f75677e73aa236b7a473	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 35V, Positive-QTOF	splash10-0f6t-0190300000-6c743b39f2fdd564ea8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 35V, Negative-QTOF	splash10-0udi-0001900000-ef3693ef4f2090694e52	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 10V, Positive-QTOF	splash10-0udi-0100900000-ce1afa8af6c9ca0db110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 20V, Positive-QTOF	splash10-0fkc-4901600000-9427019198da85cbf5a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 40V, Positive-QTOF	splash10-00dl-7930000000-161e1daa9c9c75f42925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 10V, Negative-QTOF	splash10-0udi-0000900000-5b2b8c4f17ceb3b309bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 20V, Negative-QTOF	splash10-0udi-1011900000-de025c7e039685051db1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 40V, Negative-QTOF	splash10-00b9-9732000000-e3fa10e868e3b5438cc9	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

3073

KEGG Compound ID

C13776

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

E-4031

METLIN ID

Not Available

PubChem Compound

3185

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 N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide (HMDB0251662)

MOL for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

3D MOL for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

3D SDF for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

3D-SDF for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

PDB for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

3D PDB for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

SMILES for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

INCHI for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

Structure for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

3D Structure for HMDB0251662 (N-[4-[1-[2-(6-Methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra