N-(2-methylphenyl)benzenesulfonamide

• ChemBase ID: 110602
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: Cc1ccccc1NS(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1ccccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3
• InChIKey: BIZZAMCVUWYVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)benzenesulfonamide
• IUPAC Traditional name: benzenesulfono-o-toluidide
• Synonyms: 2-BENZENESULFAMINOTOLUENE

Database IDs

• CAS Number: 18457-86-8
• PubChem SID: 162095834
• PubChem CID: 87657

CALCULATED PROPERTIES

• Acid pKa: 7.9187284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9728684
• LogD (pH = 7.4): 2.8741753
• Log P: 2.9743326
• Molar Refractivity: 67.9314 cm^3
• Polarizability: 26.94905 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215674

MP Biomedicals Rare Chemical collection