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

Systemtic Name: [1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(3-chloro-4-cyano-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-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-chloro-4-cyanoanilino)-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-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H22ClN3O5S MolecularWeight: 475.94518

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22ClN3O5S/c1-3-32(29,30)26-13-17-7-5-4-6-15(17)10-20(26)22(28)31-14(2)21(27)25-18-9-8-16(12-24)19(23)11-18/h4-9,11,14,20H,3,10,13H2,1-2H3,(H,25,27)/t14?,20-/m0/s1