2-chloro-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 251612
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCl)C)cc1)N
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C10H13ClN2O3S/c1-7(13-10(14)6-11)8-2-4-9(5-3-8)17(12,15)16/h2-5,7H,6H2,1H3,(H,13,14)(H2,12,15,16)
• InChIKey: GOWUFDVJHORVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
• Synonyms: N-{1-[4-(aminosulfonyl)phenyl]ethyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD09040354
• PubChem SID: 164307522
• PubChem CID: 16226919

CALCULATED PROPERTIES

• Acid pKa: 10.179128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4778024
• LogD (pH = 7.4): 0.47717112
• Log P: 0.47781047
• Molar Refractivity: 65.3051 cm^3
• Polarizability: 26.103596 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 0.035

Product Information

• Purity: 95%