4-bromo-N-(4-methyl-3-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 299223
• Molecular Formular: C13H11BrN2O4S
• Molecular Mass: 371.20644
• Monoisotopic Mass: 369.96228984
• SMILES: Cc1ccc(cc1[N+](=O)[O-])NS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C13H11BrN2O4S/c1-9-2-5-11(8-13(9)16(17)18)15-21(19,20)12-6-3-10(14)4-7-12/h2-8,15H,1H3
• InChIKey: AIWVAXLNNGBYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-methyl-3-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-(4-methyl-3-nitrophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03376701
• PubChem SID: 180684754
• PubChem CID: 1000635

CALCULATED PROPERTIES

• Acid pKa: 7.7355347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6808395
• LogD (pH = 7.4): 3.540468
• Log P: 3.6830692
• Molar Refractivity: 82.8789 cm^3
• Polarizability: 31.767836 Å^3
• Polar Surface Area: 91.99 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%