5-amino-2-methyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 257504
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C
• InChI: InChI=1S/C13H14N2O2S/c1-10-7-8-11(14)9-13(10)18(16,17)15-12-5-3-2-4-6-12/h2-9,15H,14H2,1H3
• InChIKey: HCAKHJQTCPZXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methyl-N-phenylbenzenesulfonamide
• Synonyms: 5-amino-2-methyl-N-phenylbenzenesulfonamide

Database IDs

• CAS Number: 79-72-1
• MDL Number: MFCD00025372
• PubChem SID: 164313414
• PubChem CID: 66235

CALCULATED PROPERTIES

• Acid pKa: 7.9077196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1426563
• LogD (pH = 7.4): 2.043023
• Log P: 2.1454065
• Molar Refractivity: 72.6318 cm^3
• Polarizability: 28.0921 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%