N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide hydrate hydrochloride

• ChemBase编号: 153969
• 分子式: C14H26ClN3O4S
• 平均质量: 367.89194
• 单一同位素质量: 367.13325501
• SMILES: CCN(CC)CCNC(=O)c1ccc(cc1)NS(=O)(=O)C.O.Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)NS(=O)(=O)C)CC.O.Cl
• InChI: InChI=1S/C14H23N3O3S.ClH.H2O/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20;;/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18);1H;1H2
• InChIKey: HCGUEOOYHHAYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide hydrate hydrochloride
• IUPAC传统名: sematilide hydrate hydrochloride
• 别名: N-[2-(Diethylamino)ethyl]-4′-[(methylsulfonyl)amino]benzamide 单盐酸盐 一水合物; Sematilide 单盐酸盐 一水合物; CK-1752A; N-[2-(Diethylamino)ethyl]-4′-[(methylsulfonyl)amino]benzamide monohydrochloride monohydrate; Sematilide monohydrochloride monohydrate

登记号

• CAS号: 101526-62-9(freebase)
• MDL号: MFCD11041004
• PubChem SID: 162248108
• PubChem CID: 44828486

理论计算性质

• Acid pKa: 8.68619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0568163
• LogD (pH = 7.4): -1.4820797
• Log P: -0.4289804
• 摩尔折射率: 84.2326 cm^3
• 极化性: 32.90129 Å^3
• 极化表面积: 78.51 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

• 溶解度: H2O: ≥16 mg/mL
• 外观: white solid

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C14H23N3O3S· HCl · H2O

详细说明

Sigma Aldrich - S0323

Biochem/physiol Actions
Sematilide monohydrochloride monohydrate is a class III antiarrhythmic; selective delayed rectifier K+ current (IKr) channel blocker. It inhibits rapidly activating Ik in guinea pig atrial myocytes, resulting in the prolongation of action potential duration and refractoriness; shows proarrhythmic effects and may lead to QT interval prolongation.