2-(benzenesulfonyl)pyridin-3-amine

• ChemBase ID: 41426
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: S(=O)(=O)(c1ncccc1N)c1ccccc1
• Canonical SMILES: Nc1cccnc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c12-10-7-4-8-13-11(10)16(14,15)9-5-2-1-3-6-9/h1-8H,12H2
• InChIKey: BBHHCKVRKHMIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)pyridin-3-amine
• IUPAC Traditional name: 2-(benzenesulfonyl)pyridin-3-amine
• Synonyms: 2-(Phenylsulfonyl)-3-pyridinamine

Database IDs

• MDL Number: MFCD02186480
• PubChem SID: 162046189
• PubChem CID: 1477597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4759396
• LogD (pH = 7.4): 1.4759396
• Log P: 1.4759396
• Molar Refractivity: 62.4472 cm^3
• Polarizability: 24.638737 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%