[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-(4-besylpiperazino)-2-keto-ethyl] ester Formula: C20H22N4O7S MolecularWeight: 462.47628

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O7S/c1-21-17-8-7-15(13-18(17)24(27)28)20(26)31-14-19(25)22-9-11-23(12-10-22)32(29,30)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3