[4-[methyl-[(3-nitrophenyl)methyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[methyl-[(3-nitrophenyl)methyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[methyl-[(3-nitrophenyl)methyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[methyl-[(3-nitrophenyl)methyl]amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[methyl-[(3-nitrophenyl)methyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[methyl-(3-nitrobenzyl)carbamoyl]phenyl] ester Formula: C21H17N3O8S MolecularWeight: 471.43998

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H17N3O8S/c1-22(14-15-4-2-5-17(12-15)23(26)27)21(25)16-8-10-19(11-9-16)32-33(30,31)20-7-3-6-18(13-20)24(28)29/h2-13H,14H2,1H3