4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 96186
• Molecular Formular: C13H7Cl2F3N2O4S
• Molecular Mass: 415.1718896
• Monoisotopic Mass: 413.94556773
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1ccc(c(c1)C(F)(F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-1-7(5-9(10)13(16,17)18)19-25(23,24)8-2-4-11(15)12(6-8)20(21)22/h1-6,19H
• InChIKey: WDWMVCMIRYZHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzenesulfonamide
• Synonyms: N1-[4-chloro-3-(trifluoromethyl)phenyl]-4-chloro-3-nitro-1-benzenesulphonamide

Database IDs

• MDL Number: MFCD01312976
• PubChem SID: 162082835
• PubChem CID: 2781099

CALCULATED PROPERTIES

• Acid pKa: 7.541592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4833546
• LogD (pH = 7.4): 4.285207
• Log P: 4.486833
• Molar Refractivity: 85.7982 cm^3
• Polarizability: 32.43829 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true