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

Systemtic Name: [2-[(2,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-keto-ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O5S/c1-14-8-9-18(15(2)10-14)22-20(24)13-28-21(25)19-11-16-6-4-5-7-17(16)12-23(19)29(3,26)27/h4-10,19H,11-13H2,1-3H3,(H,22,24)/t19-/m0/s1