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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:20:17 UTC

Update Date

2021-09-26 22:53:35 UTC

HMDB ID

HMDB0245247

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Aminobutyl)-2-Naphthalenesulfonamide

Description

N-(4-Aminobutyl)-2-Naphthalenesulfonamide belongs to the class of organic compounds known as 2-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 2-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-(4-Aminobutyl)-2-Naphthalenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-aminobutyl)-2-naphthalenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Aminobutyl)-2-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

HMDB0245247
     RDKit          3D
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4017    1.1035    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.1488    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.8342    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -1.7156    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.9841   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.0018   -1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.1696   -2.4373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4686   -2.1929   -3.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3498   -3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.1803   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.1197   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9088   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.3986    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    2.1492    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    1.6478    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.3405    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.4107    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    0.0997   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.6590   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4686    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.9606    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.6908    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.4405    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.3286    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -1.4307    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.3820    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.4865   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.3861   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.3513   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -2.5346   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.5411   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.9306   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    3.1808    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    2.2705    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353   -0.0260    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -1.4168   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6786   -1.2947 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  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 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
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
M  END

  Mrv1652309112100202D          

 19 20  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245247

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O2S/c15-9-3-4-10-16-19(17,18)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,16H,3-4,9-10,15H2

> <INCHI_KEY>
BUGAJERDTXSWQA-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O2S

> <MOLECULAR_WEIGHT>
278.37

> <EXACT_MASS>
278.108899002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.069870430471056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)naphthalene-2-sulfonamide

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.126631562062209

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.30008903915654

> <JCHEM_PKA_STRONGEST_BASIC>
9.680686837746721

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
77.0226

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)naphthalene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245247
     RDKit          3D
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4017    1.1035    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.1488    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.8342    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -1.7156    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.9841   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.0018   -1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.1696   -2.4373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4686   -2.1929   -3.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3498   -3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.1803   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.1197   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9088   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.3986    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    2.1492    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    1.6478    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.3405    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.4107    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    0.0997   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.6590   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4686    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.9606    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.6908    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.4405    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.3286    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -1.4307    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.3820    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.4865   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.3861   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.3513   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -2.5346   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.5411   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.9306   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    3.1808    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    2.2705    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353   -0.0260    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -1.4168   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6786   -1.2947 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  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 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
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       8.002  -0.000   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.003   6.930   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0245247
HETATM    1  N1  UNL     1       2.402   1.104   1.333  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.208   0.149   2.027  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.899  -0.834   1.138  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.015  -1.716   0.341  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.128  -0.984  -0.588  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.360  -2.002  -1.333  1.00  0.00           N  
HETATM    7  S1  UNL     1       0.304  -1.170  -2.437  1.00  0.00           S  
HETATM    8  O1  UNL     1      -0.469  -2.193  -3.218  1.00  0.00           O  
HETATM    9  O2  UNL     1       1.091  -0.350  -3.418  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.787  -0.180  -1.491  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.456   1.120  -1.167  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.317   1.909  -0.417  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.536   1.399   0.024  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.420   2.149   0.772  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.638   1.648   1.215  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.982   0.340   0.895  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.100  -0.411   0.148  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.880   0.100  -0.293  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.004  -0.659  -1.039  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.896   1.469   0.476  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.320   1.961   1.959  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.945   0.691   2.680  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.558  -0.440   2.730  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.623  -0.329   0.443  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.579  -1.431   1.823  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.373  -2.382   0.997  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.629  -2.487  -0.228  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.703  -0.386  -1.299  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.412  -0.351  -0.017  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.747  -2.535  -0.681  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.484   1.541  -1.496  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.093   2.931  -0.143  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.147   3.181   1.023  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.307   2.271   1.802  1.00  0.00           H  
HETATM   35  H16 UNL     1      -5.935  -0.026   1.252  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.340  -1.417  -0.110  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.260  -1.679  -1.295  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   19
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   18
CONECT   14   15   15   33
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   19
CONECT   19   37
END

HMDB0245247
     RDKit          3D
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4017    1.1035    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.1488    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.8342    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -1.7156    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.9841   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.0018   -1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.1696   -2.4373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4686   -2.1929   -3.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3498   -3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.1803   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.1197   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9088   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.3986    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    2.1492    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    1.6478    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.3405    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.4107    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    0.0997   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.6590   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4686    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.9606    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.6908    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.4405    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.3286    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -1.4307    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.3820    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.4865   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.3861   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.3513   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -2.5346   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.5411   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.9306   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    3.1808    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    2.2705    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353   -0.0260    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -1.4168   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6786   -1.2947 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  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 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
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Aminobutyl)-2-naphthalenesulphonamide	Generator

Chemical Formula

C₁₄H₁₈N₂O₂S

Average Molecular Weight

278.37

Monoisotopic Molecular Weight

278.108899002

IUPAC Name

N-(4-aminobutyl)naphthalene-2-sulfonamide

Traditional Name

N-(4-aminobutyl)naphthalene-2-sulfonamide

CAS Registry Number

Not Available

SMILES

NCCCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C14H18N2O2S/c15-9-3-4-10-16-19(17,18)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,16H,3-4,9-10,15H2

InChI Key

BUGAJERDTXSWQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-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 2-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

2-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

2-naphthalene sulfonamide
Naphthalene sulfonamide
2-naphthalene sulfonic acid or derivatives
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Primary amine
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	1.18	ALOGPS
logP	1.13	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	9.68	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	5	ChemAxon
Refractivity	77.02 m³·mol⁻¹	ChemAxon
Polarizability	30.07 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]+	165.481	30932474
DeepCCS	[M-H]-	163.123	30932474
DeepCCS	[M-2H]-	196.008	30932474
DeepCCS	[M+Na]+	171.574	30932474
AllCCS	[M+H]+	163.1	32859911
AllCCS	[M+H-H2O]+	159.8	32859911
AllCCS	[M+NH4]+	166.2	32859911
AllCCS	[M+Na]+	167.1	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Aminobutyl)-2-Naphthalenesulfonamide	NCCCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1	4205.0	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide	NCCCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1	2769.6	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide	NCCCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1	2665.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	2667.9	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	2562.6	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	3603.2	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2621.0	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2629.8	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3879.3	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2803.9	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2795.5	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	3465.1	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2706.0	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2749.6	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3488.8	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2852.7	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2969.1	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	3375.3	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	2927.6	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	2804.5	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1	3636.2	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2878.7	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	2874.9	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3861.2	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3316.1	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3239.3	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3477.7	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3225.8	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3213.8	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	3519.6	Standard polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3599.4	Semi standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3636.3	Standard non polar	33892256
N-(4-Aminobutyl)-2-Naphthalenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3459.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9420000000-2919cb6f021187f4a5ef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Aminobutyl)-2-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-(4-Aminobutyl)-2-Naphthalenesulfonamide 10V, Positive-QTOF	splash10-004i-0090000000-4d34abfa42c71a7d0570	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide 20V, Positive-QTOF	splash10-004i-1590000000-df5820b8bbcf2c1ecca4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide 40V, Positive-QTOF	splash10-004i-2900000000-01121bc971e35b99bc36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide 10V, Negative-QTOF	splash10-004i-0090000000-81a786982486e0fa4b82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide 20V, Negative-QTOF	splash10-004i-0290000000-aefd362fb9095f2120e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-2-Naphthalenesulfonamide 40V, Negative-QTOF	splash10-056r-3940000000-e12db8568bb2adff7562	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

4147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4298

PDB ID

Not Available

ChEBI ID

93373

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-Aminobutyl)-2-Naphthalenesulfonamide (HMDB0245247)

MOL for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

3D MOL for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

3D SDF for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

3D-SDF for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

PDB for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

3D PDB for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

SMILES for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

INCHI for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

Structure for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

3D Structure for HMDB0245247 (N-(4-Aminobutyl)-2-Naphthalenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra