3-(azetidine-1-sulfonyl)-N-[2-(2-fluorophenyl)ethyl]benzamide

• ChemBase ID: 839887
• Molecular Formular: C18H19FN2O3S
• Molecular Mass: 362.4184632
• Monoisotopic Mass: 362.1100417
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC1)NCCc1ccccc1F
• InChI: InChI=1S/C18H19FN2O3S/c19-17-8-2-1-5-14(17)9-10-20-18(22)15-6-3-7-16(13-15)25(23,24)21-11-4-12-21/h1-3,5-8,13H,4,9-12H2,(H,20,22)
• InChIKey: FCCBRZBVNQRZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-[2-(2-fluorophenyl)ethyl]benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-[2-(2-fluorophenyl)ethyl]benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.83

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.007405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.145216
• LogD (pH = 7.4): 2.145216
• Log P: 2.1452162
• Molar Refractivity: 94.4648 cm^3
• Polarizability: 36.211174 Å^3
• Polar Surface Area: 66.48 Å^2