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

• ChemBase ID: 229268
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C13H17ClN2O4S/c1-10-2-3-11(15-13(17)9-14)8-12(10)21(18,19)16-4-6-20-7-5-16/h2-3,8H,4-7,9H2,1H3,(H,15,17)
• InChIKey: TYWISOYVVPNNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150773
• PubChem SID: 164285178
• PubChem CID: 3409401

CALCULATED PROPERTIES

• Acid pKa: 13.256169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0966039
• LogD (pH = 7.4): 1.0966033
• Log P: 1.0966039
• Molar Refractivity: 81.7412 cm^3
• Polarizability: 31.53379 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%