N-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide

• ChemBase ID: 95409
• Molecular Formular: C12H14BrF3N2O3S
• Molecular Mass: 403.2153696
• Monoisotopic Mass: 401.98605998
• SMILES: S(=O)(=O)(c1ncc(cc1)C(F)(F)F)C(C(=O)NCCBr)(C)C
• Canonical SMILES: BrCCNC(=O)C(S(=O)(=O)c1ccc(cn1)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H14BrF3N2O3S/c1-11(2,10(19)17-6-5-13)22(20,21)9-4-3-8(7-18-9)12(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)
• InChIKey: QRLQFQBKFBEFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
• IUPAC Traditional name: N-(2-bromoethyl)-2-methyl-2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]propanamide
• Synonyms: N1-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)-2-pyridyl]sulphonyl}propanamide

Database IDs

• MDL Number: MFCD00110441
• PubChem SID: 162082058
• PubChem CID: 2779722

CALCULATED PROPERTIES

• Acid pKa: 12.088654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2709875
• LogD (pH = 7.4): 2.2709796
• Log P: 2.2709875
• Molar Refractivity: 78.2804 cm^3
• Polarizability: 30.193893 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true