2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

• ChemBase ID: 174311
• Molecular Formular: C19H16N4O5S
• Molecular Mass: 412.41914
• Monoisotopic Mass: 412.08414063
• SMILES: c1(ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)Nc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NS(=O)(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26)/b22-21+
• InChIKey: BOUXQAITXDAJSF-QURGRASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• Synonyms: 2-Hydroxy-5-[2-[4-[[(6-methyl-2-pyridinyl)amino]sulfonyl]phenyl]diazenyl]benzoic Acid; 2-Hydroxy-5-[[4-[[(6-methyl-2-pyridinyl)amino]sulfonyl]phenyl]azo]benzoic Acid; 6-Methyl Sulfasalazine

Database IDs

• CAS Number: 42753-55-9
• PubChem SID: 164230221
• PubChem CID: 71750599

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.521006
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.1036873
• LogD (pH = 7.4): 0.3877315
• Log P: 3.7627656
• Molar Refractivity: 109.1944 cm^3
• Polarizability: 40.306995 Å^3
• Polar Surface Area: 141.31 Å^2

DETAILS

Toronto Research Chemicals - M326480

6-Methyl Sulfasalazine is a related compound of Sulfasalazine (S699084).