5-(4,5-Dihydro-5-oxo-3-((1-oxooctadecyl)amino)-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid , CAS No.25985-53-9

CAS: 25985-53-9 Cat. No.: D668026 Molecular Weight: 613.8 EC Number: 247-390-0

Synonyms

5-(4,5-Dihydro-5-oxo-3-((1-oxooctadecyl)amino)-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid | 5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid | 5-(5-Oxo-3-stearamido-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzenesulfonic ac

Storage

Room temperature

Specifications

Synonyms

5-(4, 5-Dihydro-5-oxo-3-((1-oxooctadecyl)amino)-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid | 5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid | 5-(5-Oxo-3-stearamido-4, 5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzenesulfonic ac

Storage

Room temperature

Product Properties

• ALogP: 9.2

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O
• IUPAC Name: 5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
• InChIKey: UYEZDWWGFYJUOF-UHFFFAOYSA-N
• INCHI: 1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O
• Molecular Weight: 613.8
• Reaxy-Rn: 635069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Pyrazolones N-acyl amines Organosulfonic acids Sulfonyls Amidrazones Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - N-acyl-amine - Pyrazolinone - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid amidrazone - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Associated Targets(Human)

HPSE Tchem Heparanase (1 Activities)

Discover Target: HPSE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 613.800 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 21
• Exact Mass: 613.319 Da
• Monoisotopic Mass: 613.319 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 960.000
• 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