4A8

N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide

Created:	2015-02-19
Last modified:	2015-06-24

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1 entries where 4A8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of 4A8

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Chemical Component Summary
Name	N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
Systematic Name (OpenEye OEToolkits)	N-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-4-methoxy-benzenesulfonamide
Formula	C₁₆ H₁₇ N₃ O₄ S
Molecular Weight	347.389
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(C(=O)N3C)C
SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
SMILES	OpenEye OEToolkits	1.9.2	CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C16H17N3O4S/c1-18-14-9-4-11(10-15(14)19(2)16(18)20)17-24(21,22)13-7-5-12(23-3)6-8-13/h4-10,17H,1-3H3
InChIKey	InChI	1.03	CXVPOMVKVCGHLI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1250430
ChEMBL	CHEMBL1557110

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.