2-chloro-N-(4-{[(propylcarbamoyl)amino]sulfonyl}phenyl)acetamide

• ChemBase ID: 239783
• Molecular Formular: C12H16ClN3O4S
• Molecular Mass: 333.79114
• Monoisotopic Mass: 333.05500469
• SMILES: S(=O)(=O)(NC(=O)NCCC)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: CCCNC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C12H16ClN3O4S/c1-2-7-14-12(18)16-21(19,20)10-5-3-9(4-6-10)15-11(17)8-13/h3-6H,2,7-8H2,1H3,(H,15,17)(H2,14,16,18)
• InChIKey: YHUDUQFGVNIZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-{[(propylcarbamoyl)amino]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(propylcarbamoyl)aminosulfonyl]phenyl}acetamide
• Synonyms: 2-chloro-N-(4-{[(propylcarbamoyl)amino]sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD09959857
• PubChem SID: 164295693
• PubChem CID: 46741270

CALCULATED PROPERTIES

• Acid pKa: 4.3317184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34374967
• LogD (pH = 7.4): 0.17232522
• Log P: 1.1123999
• Molar Refractivity: 80.244 cm^3
• Polarizability: 31.047295 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%