4-amino-N-(6-hydroxy-5-methoxypyrimidin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 166573
• Molecular Formular: C11H12N4O4S
• Molecular Mass: 296.30238
• Monoisotopic Mass: 296.05792588
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1c(c(ncn1)O)OC)N
• Canonical SMILES: COc1c(O)ncnc1NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O4S/c1-19-9-10(13-6-14-11(9)16)15-20(17,18)8-4-2-7(12)3-5-8/h2-6H,12H2,1H3,(H2,13,14,15,16)
• InChIKey: ZGBQDFTZEPDSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(6-hydroxy-5-methoxypyrimidin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(6-hydroxy-5-methoxypyrimidin-4-yl)benzenesulfonamide
• Synonyms: O-Desmethyl Sulfadoxine

Database IDs

• PubChem SID: 162260706
• PubChem CID: 71315787

CALCULATED PROPERTIES

• Acid pKa: 6.118101
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.35406318
• LogD (pH = 7.4): -0.36510697
• Log P: 0.43615326
• Molar Refractivity: 73.326 cm^3
• Polarizability: 27.801254 Å^3
• Polar Surface Area: 127.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D293300

Sulfadoxine (S699070) impurity.