2-chloro-N-[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]acetamide

• ChemBase ID: 229337
• Molecular Formular: C16H22ClN3O5S
• Molecular Mass: 403.88098
• Monoisotopic Mass: 403.0968695
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCOCC2)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22ClN3O5S/c17-12-16(21)18-14-11-13(26(22,23)20-5-9-25-10-6-20)1-2-15(14)19-3-7-24-8-4-19/h1-2,11H,3-10,12H2,(H,18,21)
• InChIKey: XBGBKOBOQLCRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[5-(morpholine-4-sulfonyl)-2-morpholin-4-yl-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03955641
• PubChem SID: 164285247
• PubChem CID: 4985764

CALCULATED PROPERTIES

• Acid pKa: 12.631977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4727258
• LogD (pH = 7.4): 0.47272342
• Log P: 0.47272584
• Molar Refractivity: 100.2031 cm^3
• Polarizability: 38.27909 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%