N,N-Bis[2-(p-tolylsulfonyloxy)ethyl]-p-toluenesulfonamide - ≥97% , CAS No.16695-22-0

CAS: 16695-22-0 Cat. No.: N159481 Molecular Weight: 567.69 Beilstein Registry Number: 2406580 EC Number: 412-920-3

GRADE & PURITY ≥97%

Synonyms

N,O,O?-Tritosyldiethanolamine | MFCD00026000 | 4-methyl-N,N-bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide | A882291 | N,N-Bis[2-(p-tolylsulfonyloxy)ethyl]-p-toluenesulfonamide, 97% | N-tosyl-bis(2-tosyloxyethyl)amine | N,N-Bis[2-(tosyloxy)

Storage

Room temperature

Shipped In

Normal

Overview

N,N-Bis[2-(p-tolylsulfonyloxy)ethyl]-p-toluenesulfonamide may be used in the preparation of : ? 2-(p-benzamidobenzyl)-1,4,7-tris(p-tolylsulfonyl)-1,4,7-triazacyclononane, via reaction with N,N′-bis(p-tolylsulfonyl)-1-(p-benzamidobenzyl)ethylenediamine ? selectively protected aza-macrocycles ? carbon-bridged metallacarboranes ? tetrakis(phosphonomethyl)-substituted cyclododecanes

Specifications

Synonyms

N, O, O?-Tritosyldiethanolamine | MFCD00026000 | 4-methyl-N, N-bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide | A882291 | N, N-Bis[2-(p-tolylsulfonyloxy)ethyl]-p-toluenesulfonamide, 97% | N-tosyl-bis(2-tosyloxyethyl)amine | N, N-Bis[2-(tosyloxy)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189167
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189167
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(CCOS(=O)(=O)C2=CC=C(C=C2)C)CCOS(=O)(=O)C3=CC=C(C=C3)C
• IUPAC Name: 2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate
• InChIKey: VJDZYMIEDBLSDT-UHFFFAOYSA-N
• INCHI: 1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCOS(=O)(=O)C2=CC=C(C=C2)C)CCOS(=O)(=O)C3=CC=C(C=C3)C
• WGK Germany: 1
• Molecular Weight: 567.69
• Beilstein: 2406580
• Reaxy-Rn: 2406580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2406580&ln=

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: p-Methylbenzenesulfonates Benzenesulfonate esters Benzenesulfonamides Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - P-methylbenzenesulfonate - Benzenesulfonate ester - Benzenesulfonamide - Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Organosulfonic acid amide - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 92-98°C
• Molecular Weight: 567.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 567.106 Da
• Monoisotopic Mass: 567.106 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 945.000
• 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