4-[[6-[[4-(diethylsulfamoyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[[4-(diethylsulfamoyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[4-(diethylsulfamoyl)anilino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[4-(diethylsulfamoyl)anilino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[4-(diethylsulfamoyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[4-(diethylsulfamoyl)anilino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H22N6O6S MolecularWeight: 486.50098

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H22N6O6S/c1-3-26(4-2)34(32,33)17-11-9-16(10-12-17)25-20-18(27(30)31)19(22-13-23-20)24-15-7-5-14(6-8-15)21(28)29/h5-13H,3-4H2,1-2H3,(H,28,29)(H2,22,23,24,25)