4-bromo-N-(4-methoxy-2-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 299352
• Molecular Formular: C13H11BrN2O5S
• Molecular Mass: 387.20584
• Monoisotopic Mass: 385.95720446
• SMILES: COc1ccc(c(c1)[N+](=O)[O-])NS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H11BrN2O5S/c1-21-10-4-7-12(13(8-10)16(17)18)15-22(19,20)11-5-2-9(14)3-6-11/h2-8,15H,1H3
• InChIKey: ZQKQTJSZCULZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-methoxy-2-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide

Database IDs

• PubChem SID: 180684883
• PubChem CID: 3979631

CALCULATED PROPERTIES

• Acid pKa: 6.6825256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9875884
• LogD (pH = 7.4): 2.4211164
• Log P: 3.0119767
• Molar Refractivity: 84.3009 cm^3
• Polarizability: 32.59194 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• 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%