[1-[(5-chloranyl-2-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-[(5-chloranyl-2-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(5-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-(5-chloro-2-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25ClN2O5S MolecularWeight: 464.9623

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)NC3=C(C=CC(=C3)Cl)C

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)NC3=C(C=CC(=C3)Cl)C

InChI

InChI=1S/C22H25ClN2O5S/c1-4-31(28,29)25-13-17-8-6-5-7-16(17)11-20(25)22(27)30-15(3)21(26)24-19-12-18(23)10-9-14(19)2/h5-10,12,15,20H,4,11,13H2,1-3H3,(H,24,26)/t15?,20-/m0/s1