N-(2,3-dichlorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299644
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1Cl)Cl)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1Cl)Cl)C
• InChI: InChI=1S/C14H13Cl2NO2S/c1-9-6-7-10(2)13(8-9)20(18,19)17-12-5-3-4-11(15)14(12)16/h3-8,17H,1-2H3
• InChIKey: NMXMCFIYNIOTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dichlorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2,3-dichlorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(2,3-Dichlorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04608228
• PubChem SID: 180685175
• PubChem CID: 2446316

CALCULATED PROPERTIES

• Acid pKa: 8.895783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6956887
• LogD (pH = 7.4): 4.683771
• Log P: 4.695843
• Molar Refractivity: 82.5822 cm^3
• Polarizability: 32.532043 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%