N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide
[CAS# 113299-38-0]

Identification

• Name: N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide
• Synonyms: (±)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide; 4'-cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3'-(trifluoromethyl)propionanilide
• Molecular Formula: C₁₈H₁₄F₄N₂O₄S
• Molecular Weight: 430.37
• CAS Registry Number: 113299-38-0
• SMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
• InChI: 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
• InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 650.3±55.0°C at 760 mmHg (Cal.)
• Flash point: 347.1±31.5°C (Cal.)
• Refractive index: 1.578 (Cal.)
• solubility: Soluble to 100 mM in DMSO and to 10 mM in ethanol

References

• (1): Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov. ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
• (2): Nabil Asaad and Shaun Fillery. Mechanistic studies on the synthesis of bicalutamide, Org. Biomol. Chem., 2009, 7, 678.