N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase编号: 159454
• 分子式: C12H12N4O3S
• 平均质量: 292.31368
• 单一同位素质量: 292.06301126
• SMILES: c1cnc(nc1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
• InChIKey: NJIZUWGMNCUKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
• 别名: N-[4-[(2-Pyrimidinylamino)sulfonyl]phenyl]acetamide; 2-[(p-Acetamidophenyl)sulfonamido]pyrimidine; N4-Acetylsulfadiazine; 4’-(2-Pyrimidinylsulfamoyl)acetanilide; 4N-Acetylsulfadiazine; N-Acetyl Sulfadiazine

登记号

• CAS号: 127-74-2
• PubChem SID: 162253589
• PubChem CID: 64952

理论计算性质

• Acid pKa: 6.8818398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43828416
• LogD (pH = 7.4): -0.040674105
• Log P: 0.45389712
• 摩尔折射率: 74.3635 cm^3
• 极化性: 28.356705 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSo; Methanol
• 外观: White Solid
• 熔点: 260-262°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A187810

A major metabolite of Sulfadiazine.

参考文献

• Woolley, J., et al.: Drug Metab. Dispos., 7, 94 (1979)
• Nielsen, P., et al.: Biochem. Pharmacol., 35, 2509 (1979)
• Anari, M., et al.: Anal. Chem., 76, 823 (1979)
• Edlund, P., et al.: J. Pharm. Biomed. Anal., 34, 1079 (1979)