4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 81481
• Molecular Formular: C14H12Cl2N2O6S
• Molecular Mass: 407.22588
• Monoisotopic Mass: 405.97931247
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1cc(c(cc1OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)OC
• InChI: InChI=1S/C14H12Cl2N2O6S/c1-23-13-7-11(14(24-2)6-10(13)16)17-25(21,22)8-3-4-9(15)12(5-8)18(19)20/h3-7,17H,1-2H3
• InChIKey: PQTUXBSJXVYNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
• Synonyms: N1-(4-chloro-2,5-dimethoxyphenyl)-4-chloro-3-nitrobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00121802
• PubChem SID: 162068600
• PubChem CID: 2777379

CALCULATED PROPERTIES

• Acid pKa: 6.7553945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2729094
• LogD (pH = 7.4): 2.7372987
• Log P: 3.293642
• Molar Refractivity: 92.7509 cm^3
• Polarizability: 36.155983 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true