3-nitro-N-(1-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 300011
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: [N+](=O)([O-])c1cc(ccc1)S(=O)(=O)NC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4S/c1-11(12-6-3-2-4-7-12)15-21(19,20)14-9-5-8-13(10-14)16(17)18/h2-11,15H,1H3
• InChIKey: PHQCDSJVIWPYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(1-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-nitro-N-(1-phenylethyl)benzenesulfonamide
• Synonyms: 3-Nitro-N-(1-phenylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00996265

CALCULATED PROPERTIES

• Acid pKa: 9.427098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8839395
• LogD (pH = 7.4): 2.8803887
• Log P: 2.883985
• Molar Refractivity: 78.4645 cm^3
• Polarizability: 30.767532 Å^3
• Polar Surface Area: 89.31 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%