4-bromo-N-methyl-N-(4-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 299244
• Molecular Formular: C13H11BrN2O4S
• Molecular Mass: 371.20644
• Monoisotopic Mass: 369.96228984
• SMILES: CN(c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C13H11BrN2O4S/c1-15(11-4-6-12(7-5-11)16(17)18)21(19,20)13-8-2-10(14)3-9-13/h2-9H,1H3
• InChIKey: HFLQWYVAXVZGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-N-(4-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-methyl-N-(4-nitrophenyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-methyl-N-(4-nitrophenyl)benzenesulfonamide

Database IDs

• PubChem SID: 180684775
• PubChem CID: 60823620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.393324
• LogD (pH = 7.4): 3.393324
• Log P: 3.393324
• Molar Refractivity: 82.7344 cm^3
• Polarizability: 31.835392 Å^3
• Polar Surface Area: 83.2 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%