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

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C26H34N2O8S MolecularWeight: 534.62176

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H34N2O8S/c1-33-21-10-8-19(16-23(21)35-3)12-13-27-25(29)18-36-26(30)20-9-11-22(34-2)24(17-20)37(31,32)28-14-6-4-5-7-15-28/h8-11,16-17H,4-7,12-15,18H2,1-3H3,(H,27,29)