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

• ChemBase ID: 229287
• Molecular Formular: C13H17ClN2O5S
• Molecular Mass: 348.80248
• Monoisotopic Mass: 348.05467033
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CCl)c(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1OC)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H17ClN2O5S/c1-20-12-3-2-10(8-11(12)15-13(17)9-14)22(18,19)16-4-6-21-7-5-16/h2-3,8H,4-7,9H2,1H3,(H,15,17)
• InChIKey: ZMUXZRVJHOCIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970376
• PubChem SID: 164285197
• PubChem CID: 3685566

CALCULATED PROPERTIES

• Acid pKa: 11.7136345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4255109
• LogD (pH = 7.4): 0.42549112
• Log P: 0.42551118
• Molar Refractivity: 83.1632 cm^3
• Polarizability: 32.340397 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%