N-cyclopropyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 290278
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: O=S(=O)(c1ccccc1[N+](=O)[O-])NC1CC1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H10N2O4S/c12-11(13)8-3-1-2-4-9(8)16(14,15)10-7-5-6-7/h1-4,7,10H,5-6H2
• InChIKey: PLZDNGPITOUOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclopropyl-2-nitrobenzenesulfonamide
• Synonyms: N-Cyclopropyl-2-nitrobenzenesulfonamide; N-Cyclopropyl-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 400839-43-2
• MDL Number: MFCD00458271
• PubChem SID: 180675809
• PubChem CID: 796630

CALCULATED PROPERTIES

• Acid pKa: 8.536599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2081479
• LogD (pH = 7.4): 1.1814975
• Log P: 1.2085013
• Molar Refractivity: 56.6443 cm^3
• Polarizability: 22.38987 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 3
• 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%