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

• ChemBase ID: 231074
• Molecular Formular: C13H17ClN2O5S
• Molecular Mass: 348.80248
• Monoisotopic Mass: 348.05467033
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OC)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)OC
• InChI: InChI=1S/C13H17ClN2O5S/c1-20-11-3-2-10(15-13(17)9-14)8-12(11)22(18,19)16-4-6-21-7-5-16/h2-3,8H,4-7,9H2,1H3,(H,15,17)
• InChIKey: KSAKMQSZLSFOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964576
• PubChem SID: 164286984
• PubChem CID: 3745681

CALCULATED PROPERTIES

• Acid pKa: 13.381573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42551118
• LogD (pH = 7.4): 0.42551073
• Log P: 0.42551118
• Molar Refractivity: 83.1632 cm^3
• Polarizability: 32.34166 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%