2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}phenyl}diazen-1-yl]benzoic acid

• ChemBase ID: 177204
• Molecular Formular: C29H22N6O7S2
• Molecular Mass: 630.65098
• Monoisotopic Mass: 630.09913907
• SMILES: c1(ccc(c(c1)C(=O)O)O)/N=N/c1c(cc(cc1)S(=O)(=O)Nc1ncccc1)c1ccc(cc1)S(=O)(=O)Nc1ccccn1
• Canonical SMILES: OC(=O)c1cc(/N=N/c2ccc(cc2c2ccc(cc2)S(=O)(=O)Nc2ccccn2)S(=O)(=O)Nc2ccccn2)ccc1O
• InChI: InChI=1S/C29H22N6O7S2/c36-26-14-9-20(17-24(26)29(37)38)32-33-25-13-12-22(44(41,42)35-28-6-2-4-16-31-28)18-23(25)19-7-10-21(11-8-19)43(39,40)34-27-5-1-3-15-30-27/h1-18,36H,(H,30,34)(H,31,35)(H,37,38)/b33-32+
• InChIKey: XLNQGJSSMSGNMG-ULIFNZDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}phenyl}diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}phenyl}diazen-1-yl]benzoic acid
• Synonyms: 5-{2-[4’,5-Bis(pyridin-2-ylsulfamoyl)biphenyl-2-yl]-2-hydroxybenzoic Acid; 2-Hydroxy-5-[[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]-4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic Acid; Sulfasalazine Impurity G; 5-[[2-[4-(2-Pyridylsulfamoyl)phenyl]-4-(2-Pyridylsulfamoyl)phenyl]azo]salicylic Acid; 2'-[4-(2-Pyridylsulfamoyl)phenyl] Sulfasalazine

Database IDs

• PubChem SID: 164233114
• PubChem CID: 71751897

CALCULATED PROPERTIES

• Acid pKa: 3.357901
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 3.4659238
• LogD (pH = 7.4): 1.2027245
• Log P: 5.3412714
• Molar Refractivity: 164.7279 cm^3
• Polarizability: 63.426968 Å^3
• Polar Surface Area: 200.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P995815

An impurity of Sulfasalazine (S699084).