[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[[4-(methylamino)-3-nitro-phenyl]sulfonylamino]ethanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[[4-(methylamino)-3-nitro-phenyl]sulfonylamino]ethanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[[4-(methylamino)-3-nitro-phenyl]sulfonylamino]acetate CAS Name: 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate Traditional Name: 2-[[4-(methylamino)-3-nitro-phenyl]sulfonylamino]acetic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C20H25N6O7S+ MolecularWeight: 493.5135

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C20H24N6O7S/c1-21-16-6-5-15(12-17(16)26(29)30)34(31,32)23-13-20(28)33-14-19(27)25-10-8-24(9-11-25)18-4-2-3-7-22-18/h2-7,12,21,23H,8-11,13-14H2,1H3/p+1