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

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)carbamoylamino]-2,3,4,7-tetrahydroazepine-2-carboxylic acid Openeye Name: 3-(benzylcarbamoylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-3-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,7-tetrahydroazepine-2-carboxylic acid IUPAC Name: 3-(benzylcarbamoylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Traditional Name: 3-(benzylcarbamoylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NC(=O)NCC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O6S/c1-31-17-10-12-18(13-11-17)32(29,30)25-14-6-5-9-19(20(25)21(26)27)24-22(28)23-15-16-7-3-2-4-8-16/h2-8,10-13,19-20H,9,14-15H2,1H3,(H,26,27)(H2,23,24,28)