4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 344016
• Molecular Formular: C14H15F3N4O2S
• Molecular Mass: 360.3547096
• Monoisotopic Mass: 360.0867814
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(ccn2)CCC(F)(F)F)cc1)N
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccc(cc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C14H15F3N4O2S/c15-14(16,17)7-5-11-6-8-19-13(21-11)20-9-10-1-3-12(4-2-10)24(18,22)23/h1-4,6,8H,5,7,9H2,(H2,18,22,23)(H,19,20,21)
• InChIKey: ZOISSNSNUBQAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9841783
• LogD (pH = 7.4): 1.9976716
• Log P: 1.9984397
• Molar Refractivity: 84.2353 cm^3
• Polarizability: 31.253298 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 6