methyl (3R)-2-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3R)-2-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(3-methylsulfonylanilino)-2-oxo-ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-keto-2-(3-mesylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1CC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

Isomeric SMILES

COC(=O)[C@H]1CC2=CC=CC=C2CN1CC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C20H22N2O5S/c1-27-20(24)18-10-14-6-3-4-7-15(14)12-22(18)13-19(23)21-16-8-5-9-17(11-16)28(2,25)26/h3-9,11,18H,10,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1