N-butyl-N-[(2-fluorophenyl)methyl]-3-methanesulfonamidopropanamide

• ChemBase ID: 853616
• Molecular Formular: C15H23FN2O3S
• Molecular Mass: 330.4181232
• Monoisotopic Mass: 330.14134183
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c(F)cccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CCNS(=O)(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C15H23FN2O3S/c1-3-4-11-18(12-13-7-5-6-8-14(13)16)15(19)9-10-17-22(2,20)21/h5-8,17H,3-4,9-12H2,1-2H3
• InChIKey: QEHYALVLABAUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]-3-methanesulfonamidopropanamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-3-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2179365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2349054
• LogD (pH = 7.4): 1.2348477
• Log P: 1.2349062
• Molar Refractivity: 84.0658 cm^3
• Polarizability: 33.13912 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.8
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8