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

• ChemBase ID: 229240
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H13ClN2O4S/c1-9-3-6-13(10(2)7-9)16-22(20,21)11-4-5-12(15)14(8-11)17(18)19/h3-8,16H,1-2H3
• InChIKey: TWYKCUHKBHKOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,4-dimethylphenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(2,4-dimethyl-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD01269334
• PubChem SID: 164285150
• PubChem CID: 5019316

CALCULATED PROPERTIES

• Acid pKa: 7.786336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0297985
• LogD (pH = 7.4): 3.9021924
• Log P: 4.0317826
• Molar Refractivity: 85.1021 cm^3
• Polarizability: 32.57857 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 4.028

Product Information

• Purity: 95%