Ethyl 2-[(phenylsulfonyl)(2-pyridinyl)amino]acetate - ≥90% , CAS No.866143-44-4

CAS: 866143-44-4 Cat. No.: E946361 Molecular Weight: 320.37 PubChem CID: 3729499

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: ethyl 2-[benzenesulfonyl(pyridin-2-yl)amino]acetate
• InChIKey: NOEJWXDCOUHKNY-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O4S/c1-2-21-15(18)12-17(14-10-6-7-11-16-14)22(19,20)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
• Isomeric SMILES: CCOC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2
• PubChem CID: 3729499
• Molecular Weight: 320.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Pyridines and derivatives Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 320.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 320.083 Da
• Monoisotopic Mass: 320.083 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 455.000
• 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