1-(cyanomethylcarbamoyl)-2-(cyclohexylcarbamoyl)-2-(phenylsulfonyl)piperazin-1-ium-1-carboxylic acid

Systemtic Name: 1-(cyanomethylcarbamoyl)-2-(cyclohexylcarbamoyl)-2-(phenylsulfonyl)piperazin-1-ium-1-carboxylic acid Openeye Name: 2-(benzenesulfonyl)-1-(cyanomethylcarbamoyl)-2-(cyclohexylcarbamoyl)piperazin-1-ium-1-carboxylic acid CAS Name: 2-(benzenesulfonyl)-1-[(cyanomethylamino)-oxomethyl]-2-[(cyclohexylamino)-oxomethyl]-1-piperazin-1-iumcarboxylic acid IUPAC Name: 2-(benzenesulfonyl)-1-(cyanomethylcarbamoyl)-2-(cyclohexylcarbamoyl)piperazin-1-ium-1-carboxylic acid Traditional Name: 2-besyl-1-(cyanomethylcarbamoyl)-2-(cyclohexylcarbamoyl)piperazin-1-ium-1-carboxylic acid Formula: C21H28N5O6S+ MolecularWeight: 478.54192

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=O)C2(CNCC[N+]2(C(=O)NCC#N)C(=O)O)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C1CCC(CC1)NC(=O)C2(CNCC[N+]2(C(=O)NCC#N)C(=O)O)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H27N5O6S/c22-11-12-24-19(28)26(20(29)30)14-13-23-15-21(26,18(27)25-16-7-3-1-4-8-16)33(31,32)17-9-5-2-6-10-17/h2,5-6,9-10,16,23H,1,3-4,7-8,12-15H2,(H2-,24,25,27,28,29,30)/p+1