2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide

• ChemBase ID: 251644
• Molecular Formular: C12H18ClN3O3S
• Molecular Mass: 319.80762
• Monoisotopic Mass: 319.07574013
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)NC(=O)CCl)N
• Canonical SMILES: CCN(c1ccc(cc1NC(=O)CCl)S(=O)(=O)N)CC
• InChI: InChI=1S/C12H18ClN3O3S/c1-3-16(4-2)11-6-5-9(20(14,18)19)7-10(11)15-12(17)8-13/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H2,14,18,19)
• InChIKey: WQANNCFEHNFGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide
• Synonyms: N-[5-(aminosulfonyl)-2-(diethylamino)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD08444143
• PubChem SID: 164307554
• PubChem CID: 16226935

CALCULATED PROPERTIES

• Acid pKa: 10.789175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1758083
• LogD (pH = 7.4): 1.1758311
• Log P: 1.1759906
• Molar Refractivity: 81.7579 cm^3
• Polarizability: 30.909374 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%