N,N',N''-Tris(p-toluenesulfonyl)diethylenetriamine - ≥98% , CAS No.56187-04-3

CAS: 56187-04-3 Cat. No.: N159510 Molecular Weight: 565.72 Beilstein Registry Number: 1277400 EC Number: 413-300-5

GRADE & PURITY ≥98%

Synonyms

4-Methyl-N,N-bis[2-(4-methylphenylsulfonamido)ethyl]benzenesulfonamide | 4-methyl-N,N-bis(2-(((4-methylphenyl)sulfonyl)amino)ethyl)benzenesulfonamide | NSC245019 | NSC-245019 | 4-methyl-N,N-bis(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)benzenesulfonamide |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methyl-N, N-bis[2-(4-methylphenylsulfonamido)ethyl]benzenesulfonamide | 4-methyl-N, N-bis(2-(((4-methylphenyl)sulfonyl)amino)ethyl)benzenesulfonamide | NSC245019 | NSC-245019 | 4-methyl-N, N-bis(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)benzenesulfonamide |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189467
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189467
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NCCN(CCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C
• IUPAC Name: 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]benzenesulfonamide
• InChIKey: OCDIAWYQMCPHAM-UHFFFAOYSA-N
• INCHI: 1S/C25H31N3O6S3/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24/h4-15,26-27H,16-19H2,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCN(CCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C
• WGK Germany: 1
• Molecular Weight: 565.72
• Beilstein: 1277400
• Reaxy-Rn: 1277399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1277399&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: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen 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

• Melt Point(°C): 177 °C
• Molecular Weight: 565.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 565.137 Da
• Monoisotopic Mass: 565.137 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 949.000
• 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