[4-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[[2-(1-imidazolylmethyl)phenyl]methylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[[2-(imidazol-1-ylmethyl)benzyl]carbamoyl]phenyl] ester Formula: C24H20N4O6S MolecularWeight: 492.5038

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])CN4C=CN=C4

Isomeric SMILES

C1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])CN4C=CN=C4

InChI

InChI=1S/C24H20N4O6S/c29-24(26-15-19-4-1-2-5-20(19)16-27-13-12-25-17-27)18-8-10-22(11-9-18)34-35(32,33)23-7-3-6-21(14-23)28(30)31/h1-14,17H,15-16H2,(H,26,29)