N,N-dimethyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzene-1-sulfonamide

• ChemBase ID: 655179
• Molecular Formular: C15H16F3N3O2S
• Molecular Mass: 359.3666496
• Monoisotopic Mass: 359.09153243
• SMILES: S(=O)(=O)(c1ccc(c2nc(ccn2)CCC(F)(F)F)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O2S/c1-21(2)24(22,23)13-5-3-11(4-6-13)14-19-10-8-12(20-14)7-9-15(16,17)18/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: ZYZKQEFATNDGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzenesulfonamide
• Synonyms: N,N-dimethyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9054904
• LogD (pH = 7.4): 2.9057128
• Log P: 2.9057157
• Molar Refractivity: 94.6874 cm^3
• Polarizability: 32.518047 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.32
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4