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

• ChemBase ID: 253965
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(N1CCOCC1)c1c(CNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H17ClN2O4S/c14-9-13(17)15-10-11-3-1-2-4-12(11)21(18,19)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)
• InChIKey: KSFIRGQJUIMIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[2-(morpholine-4-sulfonyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[2-(morpholine-4-sulfonyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[2-(morpholin-4-ylsulfonyl)benzyl]acetamide

Database IDs

• MDL Number: MFCD11099383
• PubChem SID: 164309875
• PubChem CID: 39869412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29008707
• LogD (pH = 7.4): 0.29008353
• Log P: 0.2900871
• Molar Refractivity: 79.7542 cm^3
• Polarizability: 31.613022 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.431967

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%