[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(4-methylanilino)-2-oxo-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-(4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-keto-2-(p-toluidino)ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)COC(=O)[C@@H]2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

InChI=1S/C20H22N2O5S/c1-14-7-9-17(10-8-14)21-19(23)13-27-20(24)18-11-15-5-3-4-6-16(15)12-22(18)28(2,25)26/h3-10,18H,11-13H2,1-2H3,(H,21,23)/t18-/m0/s1