N-[2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 171703
• 分子式: C16H15IN4O2S
• 平均质量: 454.28537
• 单一同位素质量: 453.99604474
• SMILES: c1(ccc(c(c1)I)NS(=O)(=O)c1ccc(cc1)C)Cn1cncn1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1I)Cn1cncn1
• InChI: InChI=1S/C16H15IN4O2S/c1-12-2-5-14(6-3-12)24(22,23)20-16-7-4-13(8-15(16)17)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
• InChIKey: LOFAMCFIHKWTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[2-iodo-4-(1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzenesulfonamide
• 别名: 1-(3-Iodo-N-tosyl-4-aminobenzyl)-1H-1,2,4-triazole; 2-Iodo-N-tosyl-4-(1H-1,2,4-triazol-1-ylmethyl)-benzenamine; 3-Iodo-N-tosyl-4-aminobenzotriazole

登记号

• PubChem SID: 164227613
• PubChem CID: 71749518

理论计算性质

• Acid pKa: 9.210071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.368793
• LogD (pH = 7.4): 3.3631802
• Log P: 3.3690906
• 摩尔折射率: 113.984 cm^3
• 极化性: 39.403282 Å^3
• 极化表面积: 76.88 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: Chloroform; DMSO; Methanol
• 外观: Light Brown Solid

详细说明

Toronto Research Chemicals - I724560

Rizatriptan intermediate.