[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-4-phenyl-butanoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-4-phenyl-butanoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 4-oxo-4-phenyl-butanoate CAS Name: 4-oxo-4-phenylbutanoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxo-4-phenylbutanoate Traditional Name: 4-keto-4-phenyl-butyric acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C25H30N2O6S MolecularWeight: 486.5805

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)CCC(=O)C2=CC=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)CCC(=O)C2=CC=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H30N2O6S/c1-19-11-12-21(17-23(19)34(31,32)27-15-7-2-3-8-16-27)26-24(29)18-33-25(30)14-13-22(28)20-9-5-4-6-10-20/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3,(H,26,29)