2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

• ChemBase ID: 177203
• Molecular Formular: C29H22N6O7S2
• Molecular Mass: 630.65098
• Monoisotopic Mass: 630.09913907
• SMILES: c1(cc(c(c(c1)C(=O)O)O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ncccc1
• Canonical SMILES: OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)cc(c1O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C29H22N6O7S2/c36-28-24(19-7-11-22(12-8-19)43(39,40)34-26-5-1-3-15-30-26)17-21(18-25(28)29(37)38)33-32-20-9-13-23(14-10-20)44(41,42)35-27-6-2-4-16-31-27/h1-18,36H,(H,30,34)(H,31,35)(H,37,38)/b33-32+
• InChIKey: JISAHTSZQJGNHD-ULIFNZDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• Synonyms: 2-Hydroxy-3-[4-[(2-pyridinylamino)sulfonyl]phenyl]-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic Acid; Sulfasalazine Impurity E; 3-[p-(2-Pyridylsulfamoyl)phenyl]-5-[[p-(2-Pyridylsulfamoyl)phenyl]azo]salicylic Acid; 3-[4-(2-Pyridylsulfamoyl)phenyl] Sulfasalazine

Database IDs

• PubChem SID: 164233113
• PubChem CID: 71751896

CALCULATED PROPERTIES

• Acid pKa: 3.3079152
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 3.4050188
• LogD (pH = 7.4): 1.2219331
• Log P: 5.3148117
• Molar Refractivity: 164.7279 cm^3
• Polarizability: 63.424805 Å^3
• Polar Surface Area: 200.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P995810

An impurity of Sulfasalazine (S699084).