N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase编号: 154325
• 分子式: C18H18ClN3O4S
• 平均质量: 407.87122
• 单一同位素质量: 407.07065475
• SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O.Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H17N3O4S.ClH/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13;/h2-12,21-22H,1H3,(H,19,20);1H
• InChIKey: KWQWWUXRGIIBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC传统名: N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide hydrochloride
• 别名: N-[2-[(4-Hydroxyphenyl)amino]-3-pyridyl]-4-methoxybenzenesulfonamide hydrochloride; ABT-751 hydrochloride

登记号

• CAS号: 141450-48-8
• MDL号: MFCD19440802
• PubChem SID: 162248464
• PubChem CID: 11983308

理论计算性质

• Acid pKa: 7.2062955
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8033442
• LogD (pH = 7.4): 2.4785495
• Log P: 2.8163855
• 摩尔折射率: 97.9771 cm^3
• 极化性: 38.162228 Å^3
• 极化表面积: 100.55 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: ≥15 mg/mL
• 外观: pink to purple powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H17N3O4S · HCl

详细说明

Sigma Aldrich - SML0131

Biochem/physiol Actions
ABT-751 is an orally bioavailable vascular disrupting agaent (VDA) with a broad spectrum of antitumor activity. It binds to the colchicine binding site on beta-tubulin and inhibits polymerization of microtubules.