2-chloro-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide

• ChemBase ID: 251677
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)NC
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)NC)C
• InChI: InChI=1S/C10H13ClN2O3S/c1-7-3-4-8(13-10(14)6-11)5-9(7)17(15,16)12-2/h3-5,12H,6H2,1-2H3,(H,13,14)
• InChIKey: NAIJGHRXJZGLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
• Synonyms: 2-chloro-N-{4-methyl-3-[(methylamino)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD08444148
• PubChem SID: 164307587
• PubChem CID: 9291129

CALCULATED PROPERTIES

• Acid pKa: 10.230206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.091421
• LogD (pH = 7.4): 1.0908598
• Log P: 1.0914282
• Molar Refractivity: 67.77 cm^3
• Polarizability: 26.025087 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%