2-nitro-N-[2-(propan-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 301300
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: CC(C)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CC(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C15H16N2O4S/c1-11(2)12-7-3-4-8-13(12)16-22(20,21)15-10-6-5-9-14(15)17(18)19/h3-11,16H,1-2H3
• InChIKey: ARUFYWXAXJSZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-[2-(propan-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(2-Isopropylphenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01985329

CALCULATED PROPERTIES

• Acid pKa: 6.466424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.606668
• LogD (pH = 7.4): 2.9608305
• Log P: 3.6459045
• Molar Refractivity: 84.4057 cm^3
• Polarizability: 32.526886 Å^3
• Polar Surface Area: 91.99 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%