4-amino-N-(pyridin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 255908
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: S(=O)(=O)(Nc1cnccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2
• InChIKey: ZLXWFOCBHASDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyridin-3-yl)benzenesulfonamide
• Synonyms: 4-amino-N-pyridin-3-ylbenzenesulfonamide

Database IDs

• CAS Number: 599-81-5
• MDL Number: MFCD07365053
• PubChem SID: 164311818
• PubChem CID: 4778157

CALCULATED PROPERTIES

• Acid pKa: 7.6833286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40913102
• LogD (pH = 7.4): 0.25716263
• Log P: 0.41431272
• Molar Refractivity: 65.4337 cm^3
• Polarizability: 25.445055 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%