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

• ChemBase ID: 253979
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(N1CCOCC1)Cc1c(CNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H19ClN2O4S/c15-9-14(18)16-10-12-3-1-2-4-13(12)11-22(19,20)17-5-7-21-8-6-17/h1-4H,5-11H2,(H,16,18)
• InChIKey: KMICSIPZCUNJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099384
• PubChem SID: 164309889
• PubChem CID: 39869417

CALCULATED PROPERTIES

• Acid pKa: 12.77772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05222333
• LogD (pH = 7.4): 0.052221734
• Log P: 0.052223347
• Molar Refractivity: 84.3416 cm^3
• Polarizability: 33.470325 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%