2-chloro-N-[3-(morpholine-4-sulfonyl)phenyl]acetamide

• ChemBase ID: 229264
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15ClN2O4S/c13-9-12(16)14-10-2-1-3-11(8-10)20(17,18)15-4-6-19-7-5-15/h1-3,8H,4-7,9H2,(H,14,16)
• InChIKey: BCKSUCMCPBJYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(morpholine-4-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(morpholine-4-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[3-(morpholine-4-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03147350
• PubChem SID: 164285174
• PubChem CID: 3409329

CALCULATED PROPERTIES

• Acid pKa: 12.960301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58318245
• LogD (pH = 7.4): 0.5831813
• Log P: 0.58318245
• Molar Refractivity: 76.7 cm^3
• Polarizability: 29.782572 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%