[2-[(4-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-[(4-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(4-cyanoanilino)-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(4-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-cyanoanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(4-cyanoanilino)-2-keto-ethyl] ester Formula: C25H21N3O5S MolecularWeight: 475.51634

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=C(C=C4)C#N

InChI

InChI=1S/C25H21N3O5S/c26-15-18-8-10-22(11-9-18)27-24(29)17-33-25(30)20-6-3-7-23(14-20)34(31,32)28-13-12-19-4-1-2-5-21(19)16-28/h1-11,14H,12-13,16-17H2,(H,27,29)