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Summary Geometry Related PDB entries

8KP

Summary

Name:	N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
Formula:	C18 H20 N2 O2 S
Formal charge:	0
Formula weight:	328.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
OpenEye OEToolkits	2.0.6	~{N}-(4-cyano-3-ethyl-5-methyl-phenyl)-1-(4-methylphenyl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C
InChI	InChI	1.03	InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3
InChIKey	InChI	1.03	JJJGFSNVNAZOCI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N
SMILES	CACTVS	3.385	CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C
SMILES	OpenEye OEToolkits	2.0.6	CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C

224004

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