2-chloro-N-[4-(diethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 27086
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CCl)cc1)N(CC)CC
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H17ClN2O3S/c1-3-15(4-2)19(17,18)11-7-5-10(6-8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: GFOAJYUXLKUWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(diethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(diethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-{4-[(diethylamino)sulfonyl]-phenyl}acetamide; 2-Chloro-N-(4-diethylsulfamoyl-phenyl)-acetamide

Database IDs

• CAS Number: 35974-23-3
• MDL Number: MFCD03147355
• PubChem SID: 160990393
• PubChem CID: 2362577

CALCULATED PROPERTIES

• Acid pKa: 12.7107725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5152987
• LogD (pH = 7.4): 1.5152968
• Log P: 1.5152988
• Molar Refractivity: 77.1227 cm^3
• Polarizability: 29.746572 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%