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

• ChemBase ID: 4733
• Molecular Formular: C17H12F9NO3S
• Molecular Mass: 481.3327088
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• IUPAC Traditional name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• Synonyms: N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE; T0901317; T0901317

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4452577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.761168
• LogD (pH = 7.4): 4.4874635
• Log P: 4.766062
• Molar Refractivity: 90.5129 cm^3
• Polarizability: 33.765137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -4.74
• Solubility (Water): 8.67e-03 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Liver X Receptor
• Gene Information: human ... ABCA1(19), NR1H2(7376), NR1H3(10062)

Product Information

• Purity: ≥98%
• Salt Data: Free Base
• Mol. Weight: mol wt 481.3
• Empirical Formula (Hill Notation): C17H12NSO3F9

DETAILS

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