4-[[6-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-nitro-6-[2-(p-tolylsulfonyl)hydrazino]pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[(4-methylphenyl)sulfonylhydrazo]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(N'-tosylhydrazino)pyrimidin-4-yl]amino]benzoic acid Formula: C18H16N6O6S MolecularWeight: 444.42124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H16N6O6S/c1-11-2-8-14(9-3-11)31(29,30)23-22-17-15(24(27)28)16(19-10-20-17)21-13-6-4-12(5-7-13)18(25)26/h2-10,23H,1H3,(H,25,26)(H2,19,20,21,22)