N-(3-aminophenyl)-3,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 240182
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-6-7-14(8-11(10)2)19(17,18)16-13-5-3-4-12(15)9-13/h3-9,16H,15H2,1-2H3
• InChIKey: LBHDSGREFZRYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)-3,4-dimethylbenzenesulfonamide
• Synonyms: N-(3-aminophenyl)-3,4-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06358630
• PubChem SID: 164296092
• PubChem CID: 2517588

CALCULATED PROPERTIES

• Acid pKa: 7.995335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.637956
• LogD (pH = 7.4): 2.5727339
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.85488 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%