3-nitro-N,N-bis(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 299945
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: CC(C)N(C(C)C)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CC(N(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C12H18N2O4S/c1-9(2)13(10(3)4)19(17,18)12-7-5-6-11(8-12)14(15)16/h5-10H,1-4H3
• InChIKey: XAZHGHKHQUDNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N,N-bis(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diisopropyl-3-nitrobenzenesulfonamide
• Synonyms: N,N-Diisopropyl-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01985505
• PubChem SID: 180685476
• PubChem CID: 2886346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5133789
• LogD (pH = 7.4): 2.5133789
• Log P: 2.5133789
• Molar Refractivity: 73.6688 cm^3
• Polarizability: 28.568157 Å^3
• Polar Surface Area: 83.2 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%