N-{4-[(1S)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]phenyl}methanesulfonamide hydrochloride

• ChemBase编号: 179711
• 分子式: C12H21ClN2O3S
• 平均质量: 308.82474
• 单一同位素质量: 308.09614122
• SMILES: S(=O)(=O)(Nc1ccc(cc1)[C@H](CNC(C)C)O)C.Cl
• Canonical SMILES: CC(NC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)C.Cl
• InChI: InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H
• InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1S)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]phenyl}methanesulfonamide hydrochloride
• IUPAC传统名: N-{4-[(1S)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]phenyl}methanesulfonamide hydrochloride
• 别名: Sotalol Hydrochloride

登记号

• CAS号: 30236-32-9
• PubChem SID: 164235621
• PubChem CID: 9796652

理论计算性质

• Acid pKa: 10.069403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.138338
• LogD (pH = 7.4): -2.1217964
• Log P: -0.395064
• 摩尔折射率: 71.1191 cm^3
• 极化性: 28.832848 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Beta-Adrenergic blocker; Potassium channel (K VR ) blocker

产品相关信息

• 成盐信息: HCl
• 应用领域: Antiarrhythmic agent

参考文献

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