4-amino-N-(6-methoxypyrimidin-4-yl)(2H4)benzene-1-sulfonamide

• ChemBase编号: 178002
• 分子式: C11H12N4O3S
• 平均质量: 280.30298
• 单一同位素质量: 280.06301126
• SMILES: c1(cc(ncn1)OC)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
• InChIKey: WMPXPUYPYQKQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(6-methoxypyrimidin-4-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC传统名: 4-amino-N-(6-methoxypyrimidin-4-yl)(^2H₄)benzenesulfonamide
• 别名: 4-Amino-N-(6-methoxy-pyrimidin-4-yl)benzenesulfonamide-d4; 4-Methoxy-6-sulfanilamidopyrimidine-d4; 4-Sulfanilamido-6-methoxypyrimidine-d4; 6-Methoxy-4-sulfanilamidopyrimidine-d4; DJ 1550-d4; DS 36-d4; Daimeton-d4; ICI 32525-d4; N1-(6-Methoxy-4-pyrimidinyl)sulfanilamide-d4; Ro 4-3476; Sulfamonomethoxin-d4; Sulfamonomethoxine-d4

登记号

• PubChem SID: 164233912
• PubChem CID: 57369413

理论计算性质

• Acid pKa: 7.148648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73055434
• LogD (pH = 7.4): 0.37544724
• Log P: 0.73971856
• 摩尔折射率: 71.3451 cm^3
• 极化性: 27.159855 Å^3
• 极化表面积: 107.2 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: Off-White Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S699147

Labelled Sulfamonomethoxine. Protein binding. Inhibitor of enzyme. Sulfamonomethoxine and Trimethoprim are used for treating porcine unknown hyperpyrexia.

参考文献

• Bridges, et al.: Biochem. J., et al.: 96, 829 (1965)
• Hong, Y.-L., et al.: Antimicrob. Agents Chemother., 39, 1756 (1995)