Apricoxib - ≥95% , CAS No.197904-84-0

CAS: 197904-84-0 Cat. No.: A1344205 Summenformel: C₁₉H₂₀N₂O₃S Molekulargewicht: 356.44 PubChem CID: 9820073

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥95%

Produkteigenschaften

ALogP

3.2

Namen und Kennungen

Kanonisches Lächeln

CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C

IUPAC Name

4-[2-(4-ethoxyphenyl)-4-methylpyrrol-1-yl]benzenesulfonamide

InChIKey

JTMITOKKUMVWRT-UHFFFAOYSA-N

INCHI

1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)

Isomere SMILES

CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C

PubChem CID

9820073

Molekulargewicht

356.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyrroles
      • Subclass Substituted pyrroles
        • Ebene5 Phenylpyrroles
          • Ebene6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-diphenylpyrrole - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 356.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 356.119 Da
• Monoisotopic Mass: 356.119 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 517.000
• 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