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

• ChemBase编号: 159501
• 分子式: C13H14N4O4S
• 平均质量: 322.33966
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl](^2H₄)phenyl}acetamide
• IUPAC传统名: N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl](^2H₄)phenyl}acetamide
• 别名: 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

登记号

• PubChem SID: 162253636
• PubChem CID: 71313008

理论计算性质

• Acid pKa: 6.4556394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7656577
• LogD (pH = 7.4): 0.11691512
• Log P: 0.8063549
• 摩尔折射率: 81.5077 cm^3
• 极化性: 30.93102 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A188847

Metabolite of Sulfamonomethoxine-d4 (S699147)