N-[(2-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259183
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1S)NCc1ccccc1F
• InChI: InChI=1S/C17H14FN3OS/c18-15-7-2-1-4-13(15)11-20-16(22)12-5-3-6-14(10-12)21-9-8-19-17(21)23/h1-10H,11H2,(H,19,23)(H,20,22)
• InChIKey: DOKNXHOZDFAIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-[(2-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857978
• PubChem SID: 164315093
• PubChem CID: 39871017

CALCULATED PROPERTIES

• Acid pKa: 7.7109323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9369113
• LogD (pH = 7.4): 2.9012284
• Log P: 3.0704
• Molar Refractivity: 100.2936 cm^3
• Polarizability: 34.393307 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.709

Product Information

• Purity: 95%