N⁴Ethyl-N⁴-(2-methanesulfonamidoethyl)-2-methyl-1,4-phenylenediamine Sesquisulfate Monohydrate - ≥95% , CAS No.24567-76-8

CAS: 24567-76-8 Cat. No.: N303243 Molecular Weight: 436.51 EC Number: 688-105-3

GRADE & PURITY ≥95%

Synonyms

CD III | Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3) | NSC 164932 | FCD 03 | N-(2-((4-Amino-3-methylphenyl)(ethyl)amino)ethyl)methanesulfonamide sulfate (2:3) | E0658 | Q27282414 | N4-Ethyl-N4-(2-methanesulfonamidoe

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

CD III | Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3) | NSC 164932 | FCD 03 | N-(2-((4-Amino-3-methylphenyl)(ethyl)amino)ethyl)methanesulfonamide sulfate (2:3) | E0658 | Q27282414 | N4-Ethyl-N4-(2-methanesulfonamidoe

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504756075
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756075
• Canonical Smiles: CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N)C.CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N)C.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
• IUPAC Name: N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid
• InChIKey: NPDFXFLCEDDWEG-UHFFFAOYSA-N
• INCHI: 1S/2C12H21N3O2S.3H2O4S/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4)
• Isomeric SMILES: CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N)C.CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N)C.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
• Alternate CAS: 25646-71-3
• Molecular Weight: 436.51
• Reaxy-Rn: 7065617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7065617&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Aminotoluenes
          • Level6 Diaminotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Aminotoluenes
• Direct Parent: Diaminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Organosulfonamides Organic sulfuric acids Organic sulfonamides Aminosulfonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Diaminotoluene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Sulfuric acid - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfuric acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Amine - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.
• 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

• Sensitivity: Air sensitive
• Molecular Weight: 837.000 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 12
• Exact Mass: 836.173 Da
• Monoisotopic Mass: 836.173 Da
• Topological Polar Surface Area: 417.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 421.000
• 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: 5

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