2-bromo-N-{4-[ethyl(phenyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 32226
• Molecular Formular: C16H17BrN2O3S
• Molecular Mass: 397.28678
• Monoisotopic Mass: 396.01432541
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)NC(=O)CBr)c1ccccc1
• InChI: InChI=1S/C16H17BrN2O3S/c1-2-19(14-6-4-3-5-7-14)23(21,22)15-10-8-13(9-11-15)18-16(20)12-17/h3-11H,2,12H2,1H3,(H,18,20)
• InChIKey: ARHJSICESQBFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{4-[ethyl(phenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-bromo-N-{4-[ethyl(phenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-Bromo-N-{4-[(ethylanilino)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026523
• PubChem SID: 160995533
• PubChem CID: 46736579

CALCULATED PROPERTIES

• Acid pKa: 12.868652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0019445
• LogD (pH = 7.4): 3.001943
• Log P: 3.0019445
• Molar Refractivity: 95.1352 cm^3
• Polarizability: 36.474033 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false