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

• ChemBase ID: 27082
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15ClN2O4S/c13-9-12(16)14-10-1-3-11(4-2-10)20(17,18)15-5-7-19-8-6-15/h1-4H,5-9H2,(H,14,16)
• InChIKey: WPIYLAAPCNFQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35959-60-5
• MDL Number: MFCD02580955
• PubChem SID: 160990389
• PubChem CID: 2404868

CALCULATED PROPERTIES

• Acid pKa: 12.70995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5831824
• LogD (pH = 7.4): 0.5831804
• Log P: 0.58318245
• Molar Refractivity: 76.7 cm^3
• Polarizability: 29.782417 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.375

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%