2-(ethanesulfonyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 540124
• Molecular Formular: C15H20FNO3S
• Molecular Mass: 313.3876032
• Monoisotopic Mass: 313.11479273
• SMILES: S(=O)(=O)(C(C(=O)N(Cc1ccc(F)cc1)CC=C)C)CC
• Canonical SMILES: CCS(=O)(=O)C(C(=O)N(Cc1ccc(cc1)F)CC=C)C
• InChI: InChI=1S/C15H20FNO3S/c1-4-10-17(11-13-6-8-14(16)9-7-13)15(18)12(3)21(19,20)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3
• InChIKey: RHERPCJOQUGFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 2-(ethanesulfonyl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-2-(ethylsulfonyl)-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834886
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9499743
• LogD (pH = 7.4): 1.9345176
• Log P: 1.950175
• Molar Refractivity: 81.1354 cm^3
• Polarizability: 31.736584 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -4.21
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 7