[2-[4-[(2-phenylphenyl)carbonylamino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] 3-cyanobenzenesulfonate

Systemtic Name: [2-[4-[(2-phenylphenyl)carbonylamino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] 3-cyanobenzenesulfonate Openeye Name: [2-[4-[(2-phenylbenzoyl)amino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] 3-cyanobenzenesulfonate CAS Name: 3-cyanobenzenesulfonic acid [2-[4-[[oxo-(2-phenylphenyl)methyl]amino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] ester IUPAC Name: [2-[4-[(2-phenylbenzoyl)amino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] 3-cyanobenzenesulfonate Traditional Name: 3-cyanobenzenesulfonic acid [2-[4-[(2-phenylbenzoyl)amino]butyl]-3,7-dihydro-1H-isoquinolin-4-yl] ester Formula: C33H31N3O4S MolecularWeight: 565.68194

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC2=C(CN(CC2=C1)CCCCNC(=O)C3=CC=CC=C3C4=CC=CC=C4)OS(=O)(=O)C5=CC=CC(=C5)C#N

Isomeric SMILES

C1C=CC2=C(CN(CC2=C1)CCCCNC(=O)C3=CC=CC=C3C4=CC=CC=C4)OS(=O)(=O)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C33H31N3O4S/c34-22-25-11-10-15-28(21-25)41(38,39)40-32-24-36(23-27-14-4-5-17-30(27)32)20-9-8-19-35-33(37)31-18-7-6-16-29(31)26-12-2-1-3-13-26/h1-3,5-7,10-18,21H,4,8-9,19-20,23-24H2,(H,35,37)