N-[4-(dimethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 71320
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-8(13)11-9-4-6-10(7-5-9)16(14,15)12(2)3/h4-7H,1-3H3,(H,11,13)
• InChIKey: ZABKTFBXRPVLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(dimethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(dimethylsulfamoyl)phenyl]acetamide
• Synonyms: N-[4-(Dimethylsulfamoyl)phenyl]acetamide

Database IDs

• CAS Number: 54951-54-1
• MDL Number: MFCD01213968
• PubChem SID: 162036910
• PubChem CID: 97278

CALCULATED PROPERTIES

• Acid pKa: 13.480418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2643391
• LogD (pH = 7.4): 0.26433873
• Log P: 0.2643391
• Molar Refractivity: 62.8723 cm^3
• Polarizability: 24.207478 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%