[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-(piperonylcarbamoyl)phenyl] ester Formula: C21H16N2O8S MolecularWeight: 456.42534

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H16N2O8S/c24-21(22-12-14-4-9-19-20(10-14)30-13-29-19)15-5-7-17(8-6-15)31-32(27,28)18-3-1-2-16(11-18)23(25)26/h1-11H,12-13H2,(H,22,24)