2-chloro-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 251646
• Molecular Formular: C12H18ClN3O3S
• Molecular Mass: 319.80762
• Monoisotopic Mass: 319.07574013
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)NC(=O)CCl)N(C)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N(C)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H18ClN3O3S/c1-15(2)11-6-5-9(20(18,19)16(3)4)7-10(11)14-12(17)8-13/h5-7H,8H2,1-4H3,(H,14,17)
• InChIKey: HQWLLRJRTBXNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-chloro-N-{2-(dimethylamino)-5-[(dimethylamino)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD09863263
• PubChem SID: 164307556
• PubChem CID: 25323253

CALCULATED PROPERTIES

• Acid pKa: 12.656876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9097034
• LogD (pH = 7.4): 0.9097242
• Log P: 0.90972674
• Molar Refractivity: 82.0541 cm^3
• Polarizability: 30.909315 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%