N-[4-(1-hydroxy-2-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}ethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase编号: 177835
• 分子式: C12H21ClN2O3S
• 平均质量: 308.82474
• 单一同位素质量: 308.09614122
• SMILES: c1cc(ccc1C(CNC(C)C)O)NS(=O)(=O)C.Cl
• Canonical SMILES: CC(NCC(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-(1-hydroxy-2-{[(1,1,1,3,3,3-^2H₆)propan-2-yl]amino}ethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC传统名: N-(4-{1-hydroxy-2-[(1,1,1,3,3,3-^2H₆)propan-2-ylamino]ethyl}phenyl)methanesulfonamide hydrochloride
• 别名: N-[4-[1-Hydroxy-2-[(1-methylethyl-d6)amino]ethyl]phenyl]methanesulfonamide Hydrochloride; 4'-[1-Hydroxy-2-(isopropylamino-d6)ethyl]methanesulfonanilide Hydrochloride; Betapace-d6; DL-MJ 1999-d6; Darob-d6; MJ 1999-d6; Sotacor-d6; Sotalex-d6; dl-Sotalol-d6 Hydrochloride; Sotalol-d6 Hydrochloride

登记号

• PubChem SID: 164233745
• PubChem CID: 57369408

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

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 196-198°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S677302

A labelled potent α-adrenergic receptor antagonist. A class III antiarrythmic. It has been shown to prolong action potential and increases the refractory period.

参考文献

• Uloth, et al.: J. Med. Chem., 9, 88 (1966)
• Groh, W.J., et al.: Chirality, 5, 8 (1966)
• Pasnani, J.S., et al.: J. Pharmacol. Exp. Ther., 271, 184 (1966)