[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(veratrylamino)ethyl] ester Formula: C24H30N2O7S MolecularWeight: 490.5692

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)OC

InChI

InChI=1S/C24H30N2O7S/c1-31-21-12-7-18(15-22(21)32-2)16-25-23(27)17-33-24(28)19-8-10-20(11-9-19)34(29,30)26-13-5-3-4-6-14-26/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,25,27)