N-benzyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259181
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1S)NCc1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-16(19-12-13-5-2-1-3-6-13)14-7-4-8-15(11-14)20-10-9-18-17(20)22/h1-11H,12H2,(H,18,22)(H,19,21)
• InChIKey: ZSRVMUIXFOJUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-benzyl-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-benzyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857976
• PubChem SID: 164315091
• PubChem CID: 39871014

CALCULATED PROPERTIES

• Acid pKa: 7.843597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.798094
• LogD (pH = 7.4): 2.7995572
• Log P: 2.9309
• Molar Refractivity: 100.0772 cm^3
• Polarizability: 34.752388 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%