N-(2-chloroacetyl)-4-(dimethylsulfamoyl)benzamide

• ChemBase ID: 232140
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(=O)CCl)cc1)N(C)C
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H13ClN2O4S/c1-14(2)19(17,18)9-5-3-8(4-6-9)11(16)13-10(15)7-12/h3-6H,7H2,1-2H3,(H,13,15,16)
• InChIKey: FFFNLEFXSUTKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-4-(dimethylsulfamoyl)benzamide
• IUPAC Traditional name: N-(2-chloroacetyl)-4-(dimethylsulfamoyl)benzamide
• Synonyms: N-(2-Chloro-acetyl)-4-dimethylsulfamoyl-benzamide

Database IDs

• MDL Number: MFCD03989571
• PubChem SID: 164288050
• PubChem CID: 2437450

CALCULATED PROPERTIES

• Acid pKa: 7.5653434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38141704
• LogD (pH = 7.4): 0.16242747
• Log P: 0.40322113
• Molar Refractivity: 71.4068 cm^3
• Polarizability: 27.87227 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%