3-[[5-nitro-4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[5-nitro-4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[5-nitro-4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[5-nitro-4-[(4-sulfamoylphenyl)methylamino]-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[5-nitro-4-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[5-nitro-4-[(4-sulfamoylbenzyl)amino]pyrimidin-2-yl]amino]benzoic acid Formula: C18H16N6O6S MolecularWeight: 444.42124

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)NCC3=CC=C(C=C3)S(=O)(=O)N)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)NCC3=CC=C(C=C3)S(=O)(=O)N)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C18H16N6O6S/c19-31(29,30)14-6-4-11(5-7-14)9-20-16-15(24(27)28)10-21-18(23-16)22-13-3-1-2-12(8-13)17(25)26/h1-8,10H,9H2,(H,25,26)(H2,19,29,30)(H2,20,21,22,23)