2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 256635
• 分子式: C17H19BrN2O3S2
• 平均质量: 443.37836
• 单一同位素质量: 442.00204648
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)N)NS(=O)(=O)c1cc(c(cc1)Br)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)N)NS(=O)(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C17H19BrN2O3S2/c1-9-3-5-12-14(7-9)24-17(15(12)16(19)21)20-25(22,23)11-4-6-13(18)10(2)8-11/h4,6,8-9,20H,3,5,7H2,1-2H3,(H2,19,21)
• InChIKey: FDZTWWJZJFJFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(4-bromo-3-methylphenyl)sulfonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD04941580
• PubChem SID: 164312545
• PubChem CID: 4831086

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3885655
• LogD (pH = 7.4): 3.830536
• Log P: 4.411876
• 摩尔折射率: 102.8672 cm^3
• 极化性: 39.69264 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.7028513

分子性质

理化性质

• 熔点: 218 - 220°C
• 疏水性(logP): 5.354

产品相关信息

• 纯度: 95%