N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl](2H4)phenyl}acetamide

• ChemBase ID: 159501
• Molecular Formular: C13H14N4O4S
• Molecular Mass: 322.33966
• Monoisotopic Mass: 322.07357595
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1ncnc(c1)OC)NC(=O)C
• Canonical SMILES: COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H14N4O4S/c1-9(18)16-10-3-5-11(6-4-10)22(19,20)17-12-7-13(21-2)15-8-14-12/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
• InChIKey: GYUQXNLLHFAYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl](^2H₄)phenyl}acetamide
• IUPAC Traditional name: N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl](^2H₄)phenyl}acetamide
• Synonyms: N-[4-[[(6-Methoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-acetamide-d4; 4'-[(6-Methoxy-4-pyrimidinyl)sulfamoyl]-acetanilide-d4; 4-(p-Acetoaminobenzenesulfonylamino)-6-methoxypyrimidine-d4; N4-Acetylsulfamonomethoxine-d4; Acetylsulfamonomethoxine-d4

Database IDs

• PubChem SID: 162253636
• PubChem CID: 71313008

CALCULATED PROPERTIES

• Acid pKa: 6.4556394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7656577
• LogD (pH = 7.4): 0.11691512
• Log P: 0.8063549
• Molar Refractivity: 81.5077 cm^3
• Polarizability: 30.93102 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A188847

Metabolite of Sulfamonomethoxine-d4 (S699147)