6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide

• ChemBase ID: 95637
• Molecular Formular: C15H20Cl2FNOS
• Molecular Mass: 352.2948032
• Monoisotopic Mass: 351.06266885
• SMILES: O=C(NCCSCc1c(cccc1Cl)F)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NCCSCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H20Cl2FNOS/c16-8-3-1-2-7-15(20)19-9-10-21-11-12-13(17)5-4-6-14(12)18/h4-6H,1-3,7-11H2,(H,19,20)
• InChIKey: PUGJCSCKKHTNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide
• IUPAC Traditional name: 6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide
• Synonyms: 6-chloro-N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}hexanamide

Database IDs

• MDL Number: MFCD02089582
• PubChem SID: 162082286
• PubChem CID: 2780149

CALCULATED PROPERTIES

• Acid pKa: 13.913386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.305353
• LogD (pH = 7.4): 4.3053536
• Log P: 4.3053536
• Molar Refractivity: 89.5811 cm^3
• Polarizability: 34.585094 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true