N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido

• ChemBase编号: 106032
• 分子式: C26H29ClN2O4S
• 平均质量: 501.03746
• 单一同位素质量: 500.1536561
• SMILES: COc1ccc(cc1)S(=O)(=O)N(CCO)c1ccccc1CN(C)C/C=C/c1ccc(Cl)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1CN(C/C=C/c1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3
• InChIKey: LLLQTDSSHZREGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido; N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido
• IUPAC传统名: N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethanesulfonamido; N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethanesulfonamido
• 别名: N-[2-[[[3-(4-Chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide; N-[2-(N-(4-Chlorocinnamyl)-N-methylaminomethyl)phenyl]-N-[2-hydroxyethyl]-4-methoxybenzenesulfonamide; KN-93

登记号

• CAS号: 139298-40-1
• PubChem SID: 162092708
• PubChem CID: 5312122

理论计算性质

• Acid pKa: 15.527495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.273763
• LogD (pH = 7.4): 4.034938
• Log P: 4.7166443
• 摩尔折射率: 138.8211 cm^3
• 极化性: 54.022114 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C, Desiccate, Protect from light

产品相关信息

• 纯度: ≥95%

详细说明

MP Biomedicals - 02196012

Purity: >95%
Selective Ca^++ /calmodulin-dependent protein kinase II inhibitor. Induces G₁ cell cycle arrest and apoptosis in NIH 3T3 cells.

Toronto Research Chemicals - K653000

A potent and selective inhibitor of Ca2+/Calmoduline-dependent protein kinase II (CaMKII).

参考文献

• Linseman, D., et al.: J. Biol. Chem., 278, 41472 (2003)
• Yu, J., et al.: Brain Res., 1238, 143 (2003)