N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

• ChemBase编号: 4733
• 分子式: C17H12F9NO3S
• 平均质量: 481.3327088
• 单一同位素质量: 481.03941823
• SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
• InChI: InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
• InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• IUPAC传统名: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• 别名: N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE; T0901317; T0901317

登记号

• CAS号: 293754-55-9
• MDL号: MFCD03412028
• PubChem SID: 99443551; 24900032; 160968165
• PubChem CID: 447912

理论计算性质

JChem

• Acid pKa: 7.4452577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.761168
• LogD (pH = 7.4): 4.4874635
• Log P: 4.766062
• 摩尔折射率: 90.5129 cm^3
• 极化性: 33.765137 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -4.74
• 溶解度: 8.67e-03 g/l

分子性质

安全信息

• 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: -20°C

药理学性质

• 作用靶点: Liver X Receptor
• 相关基因信息: human ... ABCA1(19), NR1H2(7376), NR1H3(10062)

产品相关信息

• 纯度: ≥98%
• 成盐信息: Free Base
• Mol. Weight: mol wt 481.3
• Empirical Formula (Hill Notation): C17H12NSO3F9

详细说明

DrugBank - DB07080

Drug information: experimental

Sigma Aldrich - T2320

Biochem/physiol Actions
LXR agonist whose treatment results in an LXR-dependent up-regulation of ABC1 gene expression