N-(2,4-dichlorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299902
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C14H13Cl2NO2S/c1-9-3-4-10(2)14(7-9)20(18,19)17-13-6-5-11(15)8-12(13)16/h3-8,17H,1-2H3
• InChIKey: JVCZZDZRICKBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(2,4-Dichlorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD22682922
• PubChem SID: 180685433
• PubChem CID: 26952631

CALCULATED PROPERTIES

• Acid pKa: 8.967155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.695712
• LogD (pH = 7.4): 4.6855736
• Log P: 4.695843
• Molar Refractivity: 82.5822 cm^3
• Polarizability: 32.496456 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%