N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide

• ChemBase ID: 313141
• Molecular Formular: C11H6BrCl2NO3S2
• Molecular Mass: 415.11024
• Monoisotopic Mass: 412.83495242
• SMILES: C(=O)(NS(=O)(=O)c1ccc(s1)Br)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)
• InChIKey: WWONFUQGBVOKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
• IUPAC Traditional name: tasisulamum tasisulam
• Synonyms: LY573636; Tasisulam (LY573636)

Database IDs

• CAS Number: 519055-62-0

CALCULATED PROPERTIES

• Acid pKa: 4.0349903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6678855
• LogD (pH = 7.4): 3.5698435
• Log P: 4.5113354
• Molar Refractivity: 81.1103 cm^3
• Polarizability: 32.617588 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Caspase

Product Information

• Salt Data: Free Base