N-(2,5-dimethylphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299766
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1C)C)C
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C16H19NO2S/c1-11-5-7-13(3)15(9-11)17-20(18,19)16-10-12(2)6-8-14(16)4/h5-10,17H,1-4H3
• InChIKey: DGGSUNSJCPMYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(2,5-Dimethylphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04212689
• PubChem SID: 180685297
• PubChem CID: 969779

CALCULATED PROPERTIES

• Acid pKa: 8.00855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.513406
• LogD (pH = 7.4): 4.431007
• Log P: 4.5145965
• Molar Refractivity: 83.055 cm^3
• Polarizability: 32.244625 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%