2,5-dimethyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 299850
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C
• InChI: InChI=1S/C14H15NO2S/c1-11-8-9-12(2)14(10-11)18(16,17)15-13-6-4-3-5-7-13/h3-10,15H,1-2H3
• InChIKey: LSOOUNUKEYOOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethyl-N-phenylbenzenesulfonamide
• Synonyms: 2,5-Dimethyl-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD02216856
• PubChem SID: 180685381
• PubChem CID: 846966

CALCULATED PROPERTIES

• Acid pKa: 7.9667125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4864428
• LogD (pH = 7.4): 3.3967686
• Log P: 3.4877539
• Molar Refractivity: 72.9726 cm^3
• Polarizability: 28.7149 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%