N-[(4-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259182
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C17H14FN3OS/c18-14-6-4-12(5-7-14)11-20-16(22)13-2-1-3-15(10-13)21-9-8-19-17(21)23/h1-10H,11H2,(H,19,23)(H,20,22)
• InChIKey: RIQJRRHVLKZZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-[(4-fluorophenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857977
• PubChem SID: 164315092
• PubChem CID: 39871015

CALCULATED PROPERTIES

• Acid pKa: 7.816881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9374728
• LogD (pH = 7.4): 2.932077
• Log P: 3.0704
• Molar Refractivity: 100.2936 cm^3
• Polarizability: 34.393456 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%