4-amino-N-(3,4-dimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 21516
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-3-6-13(9-11(10)2)16-19(17,18)14-7-4-12(15)5-8-14/h3-9,16H,15H2,1-2H3
• InChIKey: DTALSVTYPBXLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3,4-dimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3,4-dimethylphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(3,4-dimethylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 20555-67-3
• MDL Number: MFCD02188623
• PubChem SID: 160984823
• PubChem CID: 788024

CALCULATED PROPERTIES

• Acid pKa: 8.60577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.65828
• LogD (pH = 7.4): 2.6356657
• Log P: 2.658828
• Molar Refractivity: 77.673 cm^3
• Polarizability: 29.853199 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%