N,N-Diethyl 3-bromo-4-methylbenzenesulfonamide - ≥98% , CAS No.850429-71-9

CAS: 850429-71-9 Cat. No.: N186987 Molecular Weight: 306.2 PubChem CID: 7213303

GRADE & PURITY ≥98%

Synonyms

AB30873 | MFCD07363836 | DTXSID80428445 | 3-Bromo-N,N-diethyl-4-methylbenzene-1-sulfonamide | N,N-Diethyl 3-bromo-4-methylbenzenesulfonamide | N,N-Diethyl3-bromo-4-methylbenzenesulfonamide | A863789 | 3-bromo-N,N-diethyl-4-methylbenzenesulfonamide | BS-23

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB30873 | MFCD07363836 | DTXSID80428445 | 3-Bromo-N, N-diethyl-4-methylbenzene-1-sulfonamide | N, N-Diethyl 3-bromo-4-methylbenzenesulfonamide | N, N-Diethyl3-bromo-4-methylbenzenesulfonamide | A863789 | 3-bromo-N, N-diethyl-4-methylbenzenesulfonamide | BS-23

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)Br
• IUPAC Name: 3-bromo-N,N-diethyl-4-methylbenzenesulfonamide
• InChIKey: OGLQPDZZDCFKRG-UHFFFAOYSA-N
• INCHI: 1S/C11H16BrNO2S/c1-4-13(5-2)16(14,15)10-7-6-9(3)11(12)8-10/h6-8H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)Br
• PubChem CID: 7213303
• Molecular Weight: 306.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 306.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 305.009 Da
• Monoisotopic Mass: 305.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1