2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzene-1-sulfonamide

• ChemBase编号: 153682
• 分子式: C13H10Cl2N2O4S
• 平均质量: 361.2005
• 单一同位素质量: 359.97383317
• SMILES: Cc1cc(ccc1NS(=O)(=O)c1cc(ccc1Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1C)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H10Cl2N2O4S/c1-8-6-10(17(18)19)3-5-12(8)16-22(20,21)13-7-9(14)2-4-11(13)15/h2-7,16H,1H3
• InChIKey: AXNUEXXEQGQWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzene-1-sulfonamide
• IUPAC传统名: 2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
• 别名: 2,5-Dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide; N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide; FH535

登记号

• CAS号: 108409-83-2
• MDL号: MFCD01212888
• PubChem SID: 162247821
• PubChem CID: 3463933

理论计算性质

• Acid pKa: 6.8377295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1051655
• LogD (pH = 7.4): 3.6061022
• Log P: 4.122406
• 摩尔折射率: 84.8657 cm^3
• 极化性: 32.75827 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble20 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 36
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H10Cl2N2O4S

详细说明

Sigma Aldrich - F5682

Biochem/physiol Actions
FH535 is a reversible dual inhibitor of Wnt/β-catenin and a PPARγ and PPARδ signaling antagonist. FH535 is unique in its ability to inhibit the Wnt/β-catenin pathway. The compound is selectively toxic to some carcinomas expressing the Wnt/β-catenin pathway.

Toronto Research Chemicals - M325350

Antagonizes Wnt/β-catenin/Tcf-mediated transcription as well as PPARγ and δ activity. Able to inhibit the recruitment of the co-activators β-catenin and GRIP1, both of which are activators for both pathways.

参考文献

• Handeli, S., et al.: Mol. Cancer Ther., 7, 521 (2008)