N-[(4-methoxyphenyl)methyl]-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301504
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O5S/c1-21-12-8-6-11(7-9-12)10-15-22(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
• InChIKey: XJLAYQTXRMHPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
• Synonyms: N-(4-Methoxybenzyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01212786

CALCULATED PROPERTIES

• Acid pKa: 8.62935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3094532
• LogD (pH = 7.4): 2.287765
• Log P: 2.3097386
• Molar Refractivity: 81.5131 cm^3
• Polarizability: 31.485947 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• 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%