2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide

• ChemBase ID: 128148
• Molecular Formular: C21H19F3N2O4S
• Molecular Mass: 452.4467696
• Monoisotopic Mass: 452.10176276
• SMILES: c1ncccc1CN(S(=O)(=O)CC(F)(F)F)c1ccc(cc1)Oc1ccccc1OC
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
• InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
• Synonyms: LY-487,379

Database IDs

• PubChem SID: 162222462
• PubChem CID: 9825084
• CHEMBL: 108939
• IUPHAR ligand ID: 1402
• Wikipedia Title: LY-487,379

CALCULATED PROPERTIES

• Acid pKa: 8.630307
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4554763
• LogD (pH = 7.4): 3.5009735
• Log P: 3.5267632
• Molar Refractivity: 108.3715 cm^3
• Polarizability: 41.97341 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true