2-chloro-N-(2-{[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)acetamide

• ChemBase ID: 80966
• Molecular Formular: C17H15Cl2NO3S
• Molecular Mass: 384.2769
• Monoisotopic Mass: 383.01496971
• SMILES: N(c1ccccc1SCc1cc(cc2c1OCOC2)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C17H15Cl2NO3S/c18-7-16(21)20-14-3-1-2-4-15(14)24-9-12-6-13(19)5-11-8-22-10-23-17(11)12/h1-6H,7-10H2,(H,20,21)
• InChIKey: IANNOCKBDJSXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-{[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)acetamide
• Synonyms: N1-(2-{[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]thio}phenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00119350
• PubChem SID: 162068085
• PubChem CID: 331159

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.55484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2579384
• LogD (pH = 7.4): 4.2579355
• Log P: 4.2579384
• Molar Refractivity: 98.7705 cm^3
• Polarizability: 37.741306 Å^3
• Polar Surface Area: 47.56 Å^2