4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 98354
• Molecular Formular: C13H7Cl2F3N2O4S
• Molecular Mass: 415.1718896
• Monoisotopic Mass: 413.94556773
• SMILES: Clc1c(cc(cc1)S(=O)(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
• InChIKey: GNVDAZSPJWCIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: flusulfamide
• Synonyms: 4-Chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulphonamide

Database IDs

• CAS Number: 106917-52-6
• PubChem SID: 162084792
• PubChem CID: 86268

CALCULATED PROPERTIES

• Acid pKa: 8.585423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4865174
• LogD (pH = 7.4): 4.4626017
• Log P: 4.486833
• Molar Refractivity: 85.7982 cm^3
• Polarizability: 32.426064 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant