1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]-2,3,4,7-tetrahydroazepine-2-carboxylic acid

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]-2,3,4,7-tetrahydroazepine-2-carboxylic acid Openeye Name: 3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]-2,3,4,7-tetrahydroazepine-2-carboxylic acid IUPAC Name: 3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Traditional Name: 3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Formula: C21H24N2O7S2 MolecularWeight: 480.55446

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O7S2/c1-30-17-10-12-18(13-11-17)32(28,29)23-14-6-5-9-19(20(23)21(24)25)22-31(26,27)15-16-7-3-2-4-8-16/h2-8,10-13,19-20,22H,9,14-15H2,1H3,(H,24,25)