[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfonyl-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 2-chloro-5-methylsulfonyl-benzoate CAS Name: 2-chloro-5-methylsulfonylbenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate Traditional Name: 2-chloro-5-mesyl-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C20H22ClNO7S MolecularWeight: 455.90918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22ClNO7S/c1-27-17-7-4-13(10-18(17)28-2)8-9-22-19(23)12-29-20(24)15-11-14(30(3,25)26)5-6-16(15)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)