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

• ChemBase ID: 299226
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: c1cc(ccc1S(=O)(=O)Nc1ccncc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccncc1
• InChI: InChI=1S/C11H9BrN2O2S/c12-9-1-3-11(4-2-9)17(15,16)14-10-5-7-13-8-6-10/h1-8H,(H,13,14)
• InChIKey: IGTPSIUDZBXIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00744270
• PubChem SID: 180684757
• PubChem CID: 669306

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1987702
• LogD (pH = 7.4): 1.7281574
• Log P: 1.7373999
• Molar Refractivity: 68.3561 cm^3
• Polarizability: 27.146776 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.723125
• H Acceptors: 3
• H Donor: 1

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%