2-(2,4,5-trichlorobenzenesulfonamido)benzamide

• ChemBase ID: 74601
• Molecular Formular: C13H9Cl3N2O3S
• Molecular Mass: 379.64616
• Monoisotopic Mass: 377.9399462
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)Cl)Nc1ccccc1C(=O)N
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1C(=O)N)Cl
• InChI: InChI=1S/C13H9Cl3N2O3S/c14-8-5-10(16)12(6-9(8)15)22(20,21)18-11-4-2-1-3-7(11)13(17)19/h1-6,18H,(H2,17,19)
• InChIKey: TWEDEGPJOASCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trichlorobenzenesulfonamido)benzamide
• IUPAC Traditional name: 2-(2,4,5-trichlorobenzenesulfonamido)benzamide
• Synonyms: 2-{[(2,4,5-Trichlorophenyl)sulphonyl]amino}benzamide

Database IDs

• MDL Number: MFCD01567515
• PubChem SID: 162039520
• PubChem CID: 2737723

CALCULATED PROPERTIES

• Acid pKa: 6.526616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0892794
• LogD (pH = 7.4): 2.463387
• Log P: 3.1236854
• Molar Refractivity: 86.383 cm^3
• Polarizability: 33.908695 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant