PNU 177864 hydrochloride - ≥99%(HPLC) , CAS No.1783978-03-9

CAS: 1783978-03-9 Cat. No.: P287274 Molecular Weight: 438.89 PubChem CID: 56972219

GRADE & PURITY ≥99%(HPLC)

Synonyms

FH43729Z9T | UNII-FH43729Z9T | 1783978-03-9 | Benzenesulfonamide, N-(4-(2-(propylamino)ethyl)phenyl)-4-(trifluoromethoxy)-, hydrochloride (1:1) | N-[4-[2-(Propylamino)ethyl)phenyl]-4-(trifluoromethoxy)-benzenesulfonamidehydrochloride | PNU 177864 HYDROCHL

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FH43729Z9T | UNII-FH43729Z9T | 1783978-03-9 | Benzenesulfonamide, N-(4-(2-(propylamino)ethyl)phenyl)-4-(trifluoromethoxy)-, hydrochloride (1:1) | N-[4-[2-(Propylamino)ethyl)phenyl]-4-(trifluoromethoxy)-benzenesulfonamidehydrochloride | PNU 177864 HYDROCHL

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Highly selective dopamine D3receptor antagonist. Induces phospholipidosis and exhibits antischizophrenic activityin vivo.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCNCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F.Cl
• IUPAC Name: N-[4-[2-(propylamino)ethyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
• InChIKey: UOMDLHQTLPWCCE-UHFFFAOYSA-N
• INCHI: 1S/C18H21F3N2O3S.ClH/c1-2-12-22-13-11-14-3-5-15(6-4-14)23-27(24,25)17-9-7-16(8-10-17)26-18(19,20)21;/h3-10,22-23H,2,11-13H2,1H3;1H
• Isomeric SMILES: CCCNCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F.Cl
• PubChem CID: 56972219
• Molecular Weight: 438.89

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenethylamines Phenol ethers Phenoxy compounds Aralkylamines Organosulfonamides Aminosulfonyl compounds Trihalomethanes Dialkylamines Organooxygen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Phenethylamine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aralkylamine - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Secondary aliphatic amine - Secondary amine - Alkyl fluoride - Hydrochloride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

• Solubility: Solvent:water, Max Conc. mg/mL: 8.78, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 43.89, Max Conc. mM: 100
• Molecular Weight: 438.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 438.099 Da
• Monoisotopic Mass: 438.099 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 521.000
• 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: 2

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