PRX-07034 free base , CAS No.903580-16-5

CAS: 903580-16-5 Cat. No.: P669150 Molecular Weight: 454 PubChem CID: 11532574

Synonyms

PRX-07034 free base | YJ5TMF911R | UNII-YJ5TMF911R | N-(1-(5-Chloro-2,3-dimethoxyphenyl)ethyl)-2-methylsulfonyl-5-piperazin-1-ylaniline | N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline | Benzenemethanamine, 5-chloro-2,3

Storage

Room temperature

Specifications

Synonyms

PRX-07034 free base | YJ5TMF911R | UNII-YJ5TMF911R | N-(1-(5-Chloro-2, 3-dimethoxyphenyl)ethyl)-2-methylsulfonyl-5-piperazin-1-ylaniline | N-[1-(5-chloro-2, 3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline | Benzenemethanamine, 5-chloro-2, 3

Storage

Room temperature

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CC(C1=C(C(=CC(=C1)Cl)OC)OC)NC2=C(C=CC(=C2)N3CCNCC3)S(=O)(=O)C
• IUPAC Name: N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
• InChIKey: BSLXKMCHXRCBIH-UHFFFAOYSA-N
• INCHI: 1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
• Isomeric SMILES: CC(C1=C(C(=CC(=C1)Cl)OC)OC)NC2=C(C=CC(=C2)N3CCNCC3)S(=O)(=O)C
• PubChem CID: 11532574
• Molecular Weight: 454

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Sulfonylanilines Dimethoxybenzenes Benzenesulfonyl compounds Anisoles Dialkylarylamines Phenylalkylamines Phenoxy compounds Secondary alkylarylamines Alkyl aryl ethers Chlorobenzenes Aryl chlorides Sulfones Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Sulfonylaniline - O-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Sulfone - Sulfonyl - Tertiary amine - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 454.000 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 453.149 Da
• Monoisotopic Mass: 453.149 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 641.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1