[4-(4-cyclopropylcarbonylpiperazin-1-yl)carbonylphenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(4-cyclopropylcarbonylpiperazin-1-yl)carbonylphenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[4-[cyclopropyl(oxo)methyl]-1-piperazinyl]-oxomethyl]phenyl] ester IUPAC Name: [4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl] ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1CC1C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O7S/c25-20(15-4-5-15)22-10-12-23(13-11-22)21(26)16-6-8-18(9-7-16)31-32(29,30)19-3-1-2-17(14-19)24(27)28/h1-3,6-9,14-15H,4-5,10-13H2