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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)COC(=O)[C@@H]2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

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