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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CC=C3C#N)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=CC=C3C#N)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

InChI

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