Marvin  08281312312D          

 20 21  0  0  0  0            999 V2000
   -1.6496   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    0.0619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.4131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  2 10  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4 20  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  7 11  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:75366

> <NAME>
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide

> <DEFINITION>
A sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group.

> <STAR>
3

> <SYNONYM>
W13; W-13

> <IUPAC_NAME>
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide

> <FORMULA>
C14H17ClN2O2S

> <MASS>
312.81500

> <MONOISOTOPIC_MASS>
312.06993

> <CHARGE>
0

> <SMILES>
NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1

> <INCHI>
InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2

> <INCHIKEY>
JJQKICOADUKSNS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
81705-04-6

> <REAXYS_REGISTRY_NUMBER>
6227387

> <CHEMIDPLUS>
81705-04-6

> <LINCS_ACCESSION>
LSM-2991

$$$$