3-bromo-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 301773
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: c1cc(cc(c1)Br)S(=O)(=O)NCc1cccnc1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C12H11BrN2O2S/c13-11-4-1-5-12(7-11)18(16,17)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2
• InChIKey: VAQOTDUYHINTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(3-pyridylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07356489

CALCULATED PROPERTIES

• Acid pKa: 9.503065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0068388
• LogD (pH = 7.4): 2.0744846
• Log P: 2.078506
• Molar Refractivity: 73.1911 cm^3
• Polarizability: 28.96854 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%