2-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 251726
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C(Cl)C)N
• Canonical SMILES: CC(C(=O)NCCc1ccc(cc1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C11H15ClN2O3S/c1-8(12)11(15)14-7-6-9-2-4-10(5-3-9)18(13,16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H2,13,16,17)
• InChIKey: ZSQIFFBKILEOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-chloropropanamide

Database IDs

• MDL Number: MFCD08444166
• PubChem SID: 164307636
• PubChem CID: 16226985

CALCULATED PROPERTIES

• Acid pKa: 10.221601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91865355
• LogD (pH = 7.4): 0.91808116
• Log P: 0.9186609
• Molar Refractivity: 70.1352 cm^3
• Polarizability: 27.931173 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%