5-amino-2-methyl-N-(3-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 231615
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C14H16N2O2S/c1-10-4-3-5-13(8-10)16-19(17,18)14-9-12(15)7-6-11(14)2/h3-9,16H,15H2,1-2H3
• InChIKey: DOEAOOVSZCAXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-N-(3-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methyl-N-(3-methylphenyl)benzenesulfonamide
• Synonyms: 5-Amino-2-methyl-N-m-tolyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03973164
• PubChem SID: 164287525
• PubChem CID: 3546083

CALCULATED PROPERTIES

• Acid pKa: 7.9093385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.655984
• LogD (pH = 7.4): 2.5567713
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.855673 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%