N-(4-Aminophenyl)-4-methylbenzenesulfonamide - ≥95% , CAS No.6380-08-1

CAS: 6380-08-1 Cat. No.: B301348 Molecular Weight: 262.33 EC Number: 623-461-5

GRADE & PURITY ≥95%

Synonyms

4-(p-toluenesulphonamido)aniline | FT-0636127 | MFCD00134366 | EN300-11875 | XKDFMOOUKPSLEM-UHFFFAOYSA-N | SR-01000251895-1 | D73987 | N-(4-Aminophenyl)-4-methylbenzenesulfonamide | N-(4-aminophenyl)-4-methyl-benzenesulfonamide | N-(4-Aminophenyl)-4-methy

Storage

Room temperature

Shipped In

Normal

Overview

N-(4-Aminophenyl)-4-methylbenzenesulfonamide is a sulfonamide derivative. It has been reported to crystallize in an asymmetric unit containing two independent molecules, having V-shaped conformations. Its crystals are orthorhombic having space group P212121.

Application：

N-(4-Aminophenyl)-4-methylbenzenesulfonamide may be used in the preparation of following compounds:

4-methyl-N-[4-[3-(2-naphthyl)imidazo[1,2-a]pyrazine-8-yl]aminophenyl]benzenesulfonamide

4-methyl-N-[4-[2-(2-naphthyl)imidazo[1,2-a]pyrazine-8-yl]aminophenyl]benzenesulfonamide

2- and 3-substituted 8-amino imidazo[1,2-a]pyrazines

Specifications

Synonyms

4-(p-toluenesulphonamido)aniline | FT-0636127 | MFCD00134366 | EN300-11875 | XKDFMOOUKPSLEM-UHFFFAOYSA-N | SR-01000251895-1 | D73987 | N-(4-Aminophenyl)-4-methylbenzenesulfonamide | N-(4-aminophenyl)-4-methyl-benzenesulfonamide | N-(4-Aminophenyl)-4-methy

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488189895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189895
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N
• IUPAC Name: N-(4-aminophenyl)-4-methylbenzenesulfonamide
• InChIKey: XKDFMOOUKPSLEM-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,14H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N
• Molecular Weight: 262.33
• Reaxy-Rn: 2811491
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2811491&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 183-185 °C
• Molecular Weight: 262.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.078 Da
• Monoisotopic Mass: 262.078 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 348.000
• 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