[2-[(5-chloranyl-2-cyano-phenyl)amino]-2-oxidanylidene-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate

Systemtic Name: [2-[(5-chloranyl-2-cyano-phenyl)amino]-2-oxidanylidene-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate Openeye Name: [2-(5-chloro-2-cyano-anilino)-2-oxo-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate Traditional Name: 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(5-chloro-2-cyano-anilino)-2-keto-ethyl] ester Formula: C28H25ClN4O6S MolecularWeight: 581.0393

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)OCC(=O)NC4=C(C=CC(=C4)Cl)C#N

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)OCC(=O)NC4=C(C=CC(=C4)Cl)C#N

InChI

InChI=1S/C28H25ClN4O6S/c1-18(34)31-22-8-10-23(11-9-22)40(37,38)33-13-12-19-4-2-3-5-24(19)26(33)15-28(36)39-17-27(35)32-25-14-21(29)7-6-20(25)16-30/h2-11,14,26H,12-13,15,17H2,1H3,(H,31,34)(H,32,35)