N-(5,6-dimethoxypyrimidin-4-yl)-4-(methylamino)benzene-1-sulfonamide

• ChemBase ID: 174255
• Molecular Formular: C13H16N4O4S
• Molecular Mass: 324.35554
• Monoisotopic Mass: 324.08922601
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1c(c(ncn1)OC)OC)NC
• Canonical SMILES: COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)NC
• InChI: InChI=1S/C13H16N4O4S/c1-14-9-4-6-10(7-5-9)22(18,19)17-12-11(20-2)13(21-3)16-8-15-12/h4-8,14H,1-3H3,(H,15,16,17)
• InChIKey: OTCLFKJHHXFXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5,6-dimethoxypyrimidin-4-yl)-4-(methylamino)benzene-1-sulfonamide
• IUPAC Traditional name: N-(5,6-dimethoxypyrimidin-4-yl)-4-(methylamino)benzenesulfonamide
• Synonyms: N4-Methyl Sulfadoxine

Database IDs

• PubChem SID: 164230165
• PubChem CID: 71750557

CALCULATED PROPERTIES

• Acid pKa: 6.109846
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7989847
• LogD (pH = 7.4): 0.08019318
• Log P: 0.8837514
• Molar Refractivity: 83.3017 cm^3
• Polarizability: 31.518251 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326600

Sulfadoxine (S699070) impurity.