2-bromo-N-[2-(thiomorpholine-4-carbonyl)phenyl]propanamide

• ChemBase ID: 78884
• Molecular Formular: C14H17BrN2O2S
• Molecular Mass: 357.26598
• Monoisotopic Mass: 356.01941079
• SMILES: N(c1c(cccc1)C(=O)N1CCSCC1)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccccc1C(=O)N1CCSCC1
• InChI: InChI=1S/C14H17BrN2O2S/c1-10(15)13(18)16-12-5-3-2-4-11(12)14(19)17-6-8-20-9-7-17/h2-5,10H,6-9H2,1H3,(H,16,18)
• InChIKey: QQCNEXLPXGKQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(thiomorpholine-4-carbonyl)phenyl]propanamide
• IUPAC Traditional name: 2-bromo-N-[2-(thiomorpholine-4-carbonyl)phenyl]propanamide
• Synonyms: N1-[2-(1,4-thiazinan-4-ylcarbonyl)phenyl]-2-bromopropanamide

Database IDs

• MDL Number: MFCD00277368
• PubChem SID: 162043647
• PubChem CID: 2774394

CALCULATED PROPERTIES

• Acid pKa: 12.171968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8117104
• LogD (pH = 7.4): 2.8117037
• Log P: 2.8117106
• Molar Refractivity: 87.3835 cm^3
• Polarizability: 32.33117 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true