dimethyl 5-[(3-nitro-4-piperazin-4-ium-1-yl-phenyl)sulfonylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(3-nitro-4-piperazin-4-ium-1-yl-phenyl)sulfonylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(3-nitro-4-piperazin-4-ium-1-yl-phenyl)sulfonylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[3-nitro-4-(1-piperazin-4-iumyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(3-nitro-4-piperazin-4-ium-1-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[(3-nitro-4-piperazin-4-ium-1-yl-phenyl)sulfonylamino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H23N4O8S+ MolecularWeight: 479.48362

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CC[NH2+]CC3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CC[NH2+]CC3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H22N4O8S/c1-31-19(25)13-9-14(20(26)32-2)11-15(10-13)22-33(29,30)16-3-4-17(18(12-16)24(27)28)23-7-5-21-6-8-23/h3-4,9-12,21-22H,5-8H2,1-2H3/p+1