[(6-bromanyl-1-oxidanylidene-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl-methyl-carbamoyl] benzenesulfonate

Systemtic Name: [(6-bromanyl-1-oxidanylidene-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl-methyl-carbamoyl] benzenesulfonate Openeye Name: [(6-bromo-1-oxo-4-phenyl-3-propanoyl-2-isoquinolyl)methyl-methyl-carbamoyl] benzenesulfonate CAS Name: benzenesulfonic acid [[[6-bromo-1-oxo-3-(1-oxopropyl)-4-phenyl-2-isoquinolinyl]methyl-methylamino]-oxomethyl] ester IUPAC Name: [(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl-methylcarbamoyl] benzenesulfonate Traditional Name: benzenesulfonic acid [(6-bromo-1-keto-4-phenyl-3-propionyl-2-isoquinolyl)methyl-methyl-carbamoyl] ester Formula: C27H23BrN2O6S MolecularWeight: 583.45032

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CN(C)C(=O)OS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CN(C)C(=O)OS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H23BrN2O6S/c1-3-23(31)25-24(18-10-6-4-7-11-18)22-16-19(28)14-15-21(22)26(32)30(25)17-29(2)27(33)36-37(34,35)20-12-8-5-9-13-20/h4-16H,3,17H2,1-2H3