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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:32:30 UTC

Update Date

2021-09-26 23:09:30 UTC

HMDB ID

HMDB0255015

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide

Description

N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide, also known as W 7 or W-7, belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 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

HMDB0255015
     RDKit          3D
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3630    1.0036   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.4777    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4855   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.1114   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.2736   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9417    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.1533    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.4826    1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6701    0.7666 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9338   -2.8626    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.1898   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.2394    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -1.8055    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.4705    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -0.5714    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.0262    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.8629   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    1.2603   -0.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.4337   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.1053   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.2307   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.3520    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    0.3623   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299    1.9392   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.2639    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.0942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -0.8892    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3542   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.4709   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.6756   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.5940   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    2.0952   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    0.5951    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.8218    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.0746   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.0550   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.4318    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.5178    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.8889    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -0.3041    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.1229   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.5513   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.0724   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
M  END

WW7
  Mrv0541 02231217442D          

 22 23  0  0  0  0            999 V2000
   -1.4418   -0.4783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.4092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
  9 15  1  0  0  0  0
 10 12  1  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
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  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
M  END
> <DATABASE_ID>
HMDB0255015

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

> <INCHI_KEY>
IDEHCMNLNCJQST-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN2O2S

> <MOLECULAR_WEIGHT>
340.868

> <EXACT_MASS>
340.101226323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1179351131574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4452638349651328

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721942028909464

> <JCHEM_PKA_STRONGEST_BASIC>
10.378406946930706

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.02940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16H21clN2O2S

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255015
     RDKit          3D
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3630    1.0036   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.4777    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4855   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.1114   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.2736   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9417    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.1533    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.4826    1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6701    0.7666 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9338   -2.8626    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.1898   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.2394    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -1.8055    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.4705    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -0.5714    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.0262    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.8629   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    1.2603   -0.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.4337   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.1053   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.2307   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.3520    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    0.3623   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299    1.9392   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.2639    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.0942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -0.8892    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3542   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.4709   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.6756   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.5940   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    2.0952   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    0.5951    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.8218    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.0746   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.0550   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.4318    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.5178    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.8889    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -0.3041    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.1229   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.5513   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.0724   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: WW7                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      -2.691  -0.893   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      -3.461  -2.227   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.921   0.441   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.358  -1.663   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.693   1.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.693  -0.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.359  -0.893   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.025  -0.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.025   1.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.359   2.187   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -6.693   4.497   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -5.359   3.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.025   4.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.691   3.727   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.691   2.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.024  -0.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.310  -1.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.977  -1.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.643  -0.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.311  -0.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.644  -1.663   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.978  -0.893   0.000  0.00  0.00           N+0
CONECT    1    2    3    4    8                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1   16                                                       
CONECT    5    6   10                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    5    9   12                                                  
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14                                                       
CONECT   16    4   17                                                       
CONECT   17   16   19                                                       
CONECT   18   19   20                                                       
CONECT   19   17   18                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0255015
HETATM    1  N1  UNL     1      -6.363   1.004  -0.433  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.457   0.478   0.560  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.455  -0.485  -0.008  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.580   0.111  -1.065  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.768   1.274  -0.591  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.841   0.942   0.530  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.844  -0.153   0.094  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.040  -0.483   1.135  1.00  0.00           N  
HETATM    9  S1  UNL     1       1.172  -1.670   0.767  1.00  0.00           S  
HETATM   10  O1  UNL     1       0.934  -2.863   1.693  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.892  -2.190  -0.634  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.833  -1.239   0.865  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.579  -1.805   1.909  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.898  -1.471   2.093  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.512  -0.571   1.253  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.755  -0.026   0.227  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.380   0.863  -0.618  1.00  0.00           C  
HETATM   18 CL1  UNL     1       7.066   1.260  -0.340  1.00  0.00          CL  
HETATM   19  C13 UNL     1       4.696   1.434  -1.667  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.376   1.105  -1.862  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.736   0.231  -1.042  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.426  -0.352   0.027  1.00  0.00           C  
HETATM   23  H1  UNL     1      -6.488   0.362  -1.239  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.030   1.939  -0.803  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.940   1.264   1.126  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.063  -0.094   1.307  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.864  -0.889   0.824  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.984  -1.354  -0.471  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.211   0.471  -1.917  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.936  -0.676  -1.474  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.128   1.594  -1.461  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.422   2.095  -0.270  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.347   0.595   1.435  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.218   1.822   0.762  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.470   0.075  -0.888  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.528  -1.055  -0.049  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.324  -0.432   2.087  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.152  -2.518   2.602  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.506  -1.889   2.891  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.548  -0.304   1.393  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.231   2.123  -2.298  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.812   1.551  -2.697  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.721  -0.072  -1.160  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   22
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   22   43
END

HMDB0255015
     RDKit          3D
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.3630    1.0036   -0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.4777    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4855   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.1114   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.2736   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.9417    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.1533    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.4826    1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6701    0.7666 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9338   -2.8626    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.1898   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.2394    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -1.8055    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.4705    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -0.5714    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.0262    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.8629   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    1.2603   -0.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.4337   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.1053   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.2307   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.3520    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    0.3623   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299    1.9392   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.2639    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.0942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -0.8892    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3542   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.4709   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.6756   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.5940   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    2.0952   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    0.5951    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.8218    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.0746   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.0550   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.4318    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.5178    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.8889    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -0.3041    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.1229   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.5513   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.0724   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulphonamide	Generator
W 7	MeSH
W 7, Monohydrochloride	MeSH
W-7	MeSH
N-(6-Aminohexyl)-5-chloronaphthalene-1-sulphonamide	Generator

Chemical Formula

C₁₆H₂₁ClN₂O₂S

Average Molecular Weight

340.868

Monoisotopic Molecular Weight

340.101226323

IUPAC Name

N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

Traditional Name

C16H21clN2O2S

CAS Registry Number

Not Available

SMILES

NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

InChI Identifier

InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

InChI Key

IDEHCMNLNCJQST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Chloronaphthalene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.49	ALOGPS
logP	2.45	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.03 m³·mol⁻¹	ChemAxon
Polarizability	36.12 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]+	172.944	30932474
DeepCCS	[M-H]-	170.586	30932474
DeepCCS	[M-2H]-	203.471	30932474
DeepCCS	[M+Na]+	179.037	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7913 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1593.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	530.4 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	458.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	340.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	972.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	451.3 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	1419.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	447.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	155.7 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	18.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide	NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl	4434.8	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide	NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl	3228.4	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide	NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl	2986.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	2953.6	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	2889.5	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3963.5	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	2871.4	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	2951.1	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	4289.3	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3057.8	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3129.4	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3766.4	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	2938.8	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3077.5	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3768.2	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3073.5	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3294.1	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C	3631.9	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3186.5	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3136.6	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3951.7	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3098.3	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3177.9	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCN)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	4243.1	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3573.6	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3541.3	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3738.3	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3408.6	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3532.0	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12	3775.2	Standard polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3783.0	Semi standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3922.6	Standard non polar	33892256
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C(Cl)C=CC=C12)[Si](C)(C)C(C)(C)C	3688.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9130000000-9cb4f6fbe3b21d97885a	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 10V, Positive-QTOF	splash10-006x-1339000000-1ccca64c5f1598f63c3a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 20V, Positive-QTOF	splash10-0ul0-9742000000-68049421e2c763ebf6aa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 40V, Positive-QTOF	splash10-08fu-9500000000-28b7a48c66e764166288	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 10V, Negative-QTOF	splash10-000i-0019000000-08c260a23c8d6ef76f48	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 20V, Negative-QTOF	splash10-0079-1394000000-9a9d4e575d7aa2098e51	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide 40V, Negative-QTOF	splash10-01t9-9520000000-9dc423fa8474e17c26b5	2017-07-26	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

DB04513

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5681

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-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide (HMDB0255015)

MOL for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

3D MOL for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

3D SDF for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

3D-SDF for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

PDB for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

3D PDB for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

SMILES for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

INCHI for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

Structure for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

3D Structure for HMDB0255015 (N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra