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

• ChemBase编号: 177846
• 分子式: C12H14N4O4S
• 平均质量: 310.32896
• 单一同位素质量: 310.07357595
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1nc(nc(c1)OC)OC)N
• Canonical SMILES: COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC传统名: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)(^2H₄)benzenesulfonamide
• 别名: 4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide-d4; N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide-d4; 2,4-Dimethoxy-6-sulfanilamido-1,3-diazine-d4; NSC 683544-d4; Neostreptal-d4; Omnibon-d4; Persulfen-d4; Redifal-d4; Sulfadimethoxine-d4

登记号

• PubChem SID: 164233756
• PubChem CID: 45040436

理论计算性质

• Acid pKa: 6.9052706
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2458984
• LogD (pH = 7.4): 0.777843
• Log P: 1.2608334
• 摩尔折射率: 77.7543 cm^3
• 极化性: 29.719563 Å^3
• 极化表面积: 116.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Warm Methanol
• 外观: Off-White Solid
• 熔点: 192-195°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - S699061

The isotopically labelled antibacterial drug Sulfadimethoxine.

参考文献

• Seki, et al.: Arzneim.-Forsch., 15, 1441 (1965)
• Bohni, et al.: Chemotherapy, 14, 195 (1965)