2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 229276
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1)N(CC)CC
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H17ClN2O3S/c1-3-15(4-2)19(17,18)11-7-5-6-10(8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: MWIRPWSUJZGQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(3-diethylsulfamoyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03147367
• PubChem SID: 164285186
• PubChem CID: 3685557

CALCULATED PROPERTIES

• Acid pKa: 12.960431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5152988
• LogD (pH = 7.4): 1.5152977
• Log P: 1.5152988
• Molar Refractivity: 77.1227 cm^3
• Polarizability: 29.74673 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%