N-(5-chloro-2-methylphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299449
• Molecular Formular: C15H16ClNO2S
• Molecular Mass: 309.81104
• Monoisotopic Mass: 309.05902744
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C15H16ClNO2S/c1-10-4-5-12(3)15(8-10)20(18,19)17-14-9-13(16)7-6-11(14)2/h4-9,17H,1-3H3
• InChIKey: IITBYMTWEXVUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(5-Chloro-2-methylphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03193002
• PubChem SID: 180684980
• PubChem CID: 7183660

CALCULATED PROPERTIES

• Acid pKa: 7.871581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6035886
• LogD (pH = 7.4): 4.4952965
• Log P: 4.60522
• Molar Refractivity: 82.8186 cm^3
• Polarizability: 32.348137 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%