2-chloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]acetamide

• ChemBase ID: 78883
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: N1(C(=O)c2c(cccc2)NC(=O)CCl)CCSCC1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)N1CCSCC1
• InChI: InChI=1S/C13H15ClN2O2S/c14-9-12(17)15-11-4-2-1-3-10(11)13(18)16-5-7-19-8-6-16/h1-4H,5-9H2,(H,15,17)
• InChIKey: UQIUWXVYNAZKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]acetamide
• Synonyms: N1-[2-(1,4-thiazinan-4-ylcarbonyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00828657
• PubChem SID: 162043646
• PubChem CID: 2774393

CALCULATED PROPERTIES

• Acid pKa: 12.127352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0574508
• LogD (pH = 7.4): 2.0574434
• Log P: 2.0574512
• Molar Refractivity: 79.9061 cm^3
• Polarizability: 29.611166 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true