[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 3-(methylsulfinylmethyl)benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 3-(methylsulfinylmethyl)benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 3-(methylsulfinylmethyl)benzoate CAS Name: 3-(methylsulfinylmethyl)benzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate Traditional Name: 3-(methylsulfinylmethyl)benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO6S/c1-26-18-8-7-15(12-19(18)27-2)9-10-22-20(23)13-28-21(24)17-6-4-5-16(11-17)14-29(3)25/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23)