4-bromo-N-(pyridin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 299292
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: c1ccnc(c1)NS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C11H9BrN2O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,(H,13,14)
• InChIKey: FTYAOASOWZRBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(pyridin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(pyridin-2-yl)benzenesulfonamide
• Synonyms: 4-Bromo-N-(2-pyridyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00138030
• PubChem SID: 180684823
• PubChem CID: 786085

CALCULATED PROPERTIES

• Acid pKa: 6.8470144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5884159
• LogD (pH = 7.4): 2.0941553
• Log P: 2.606449
• Molar Refractivity: 68.6696 cm^3
• Polarizability: 27.151134 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• 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%