2,3,3-trichloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]prop-2-enamide

• ChemBase ID: 78882
• Molecular Formular: C14H13Cl3N2O2S
• Molecular Mass: 379.68922
• Monoisotopic Mass: 377.97633171
• SMILES: N(c1c(cccc1)C(=O)N1CCSCC1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1ccccc1C(=O)N1CCSCC1)Cl)Cl
• InChI: InChI=1S/C14H13Cl3N2O2S/c15-11(12(16)17)13(20)18-10-4-2-1-3-9(10)14(21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H,18,20)
• InChIKey: PYJQEOLMOIMWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[2-(thiomorpholine-4-carbonyl)phenyl]prop-2-enamide
• Synonyms: N1-[2-(1,4-thiazinan-4-ylcarbonyl)phenyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00277366
• PubChem SID: 162043645
• PubChem CID: 2774391

CALCULATED PROPERTIES

• Acid pKa: 11.620679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4196806
• LogD (pH = 7.4): 3.4196563
• Log P: 3.419681
• Molar Refractivity: 104.9915 cm^3
• Polarizability: 35.028843 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true