2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

• ChemBase ID: 233605
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)C)N(C)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-8-5-6-10(19(17,18)15(3)4)7-11(8)14-12(16)9(2)13/h5-7,9H,1-4H3,(H,14,16)
• InChIKey: YUYQDWSUJMXBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263133
• PubChem SID: 164289515
• PubChem CID: 3828922

CALCULATED PROPERTIES

• Acid pKa: 12.926615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8838685
• LogD (pH = 7.4): 1.8838673
• Log P: 1.8838686
• Molar Refractivity: 77.1606 cm^3
• Polarizability: 29.675234 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%