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

• ChemBase ID: 253847
• Molecular Formular: C12H17ClN2O4S
• Molecular Mass: 320.79238
• Monoisotopic Mass: 320.05975571
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Cl)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H17ClN2O4S/c1-8(13)12(16)14-10-7-9(5-6-11(10)19-4)20(17,18)15(2)3/h5-8H,1-4H3,(H,14,16)
• InChIKey: NAORTZUFSKBTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
• Synonyms: 2-chloro-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide

Database IDs

• MDL Number: MFCD13688062
• PubChem SID: 164309757
• PubChem CID: 43415450

CALCULATED PROPERTIES

• Acid pKa: 11.629957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2127756
• LogD (pH = 7.4): 1.2127516
• Log P: 1.2127758
• Molar Refractivity: 78.5826 cm^3
• Polarizability: 30.475277 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%