[4-(isoquinolin-5-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(isoquinolin-5-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(5-isoquinolylcarbamoyl)phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(5-isoquinolinylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(isoquinolin-5-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-(5-isoquinolylcarbamoyl)phenyl] ester Formula: C22H15N3O6S MolecularWeight: 449.436

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3C=CN=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3C=CN=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H15N3O6S/c26-22(24-21-6-1-3-16-14-23-12-11-20(16)21)15-7-9-18(10-8-15)31-32(29,30)19-5-2-4-17(13-19)25(27)28/h1-14H,(H,24,26)