N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 253550
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1ccc(C(=O)NN)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)Cc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C21H22N4O4S/c1-29-19-8-10-20(11-9-19)30(27,28)25(15-17-3-2-12-23-13-17)14-16-4-6-18(7-5-16)21(26)24-22/h2-13H,14-15,22H2,1H3,(H,24,26)
• InChIKey: XHNYJFUBFPLAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: N-(4-Hydrazinocarbonyl-benzyl)-4-methoxy-N-pyridin-3-ylmethyl-benzenesulfonamide

登记号

• MDL号: MFCD09802046
• PubChem SID: 164309460
• PubChem CID: 25323647

理论计算性质

• Acid pKa: 14.371048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5821556
• LogD (pH = 7.4): 1.6533892
• Log P: 1.6543958
• 摩尔折射率: 115.1033 cm^3
• 极化性: 44.357666 Å^3
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.568

产品相关信息

• 纯度: 95%