4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-1-sulfonamide dihydrochloride

• ChemBase编号: 154240
• 分子式: C18H24Cl2IN3O3S
• 平均质量: 560.27693
• 单一同位素质量: 558.996016
• SMILES: CN1CCN(CC1)c1cc(ccc1OC)NS(=O)(=O)c1ccc(cc1)I.Cl.Cl
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NS(=O)(=O)c1ccc(cc1)I.Cl.Cl
• InChI: InChI=1S/C18H22IN3O3S.2ClH/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16;;/h3-8,13,20H,9-12H2,1-2H3;2*1H
• InChIKey: QDYGVTFRTVLFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-1-sulfonamide dihydrochloride
• IUPAC传统名: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide dihydrochloride
• 别名: 4-Iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-sulfonamide; SB-258585 dihydrochloride

登记号

• MDL号: MFCD06201856
• PubChem SID: 162248379
• PubChem CID: 45073486

理论计算性质

• Acid pKa: 8.11203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2226796
• LogD (pH = 7.4): 2.7660282
• Log P: 2.8231537
• 摩尔折射率: 113.1946 cm^3
• 极化性: 43.96023 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white to beige powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 36/37/38-42/43
• 安全公开号: 26-36/37-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H334-H335
• GHS警示性声明: P261-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 简要说明: Store under nitrogen; package with desiccants at 4°C
• Empirical Formula (Hill Notation): C18H22N3O3SI · 2HCl

详细说明

Sigma Aldrich - S1194

Biochem/physiol Actions
5-HT6 serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline