2-(4-((4-Methoxy-3-nitrophenyl)sulfonyl)piperazin-1-yl)pyrimidine , CAS No.496777-52-7

CAS: 496777-52-7 Cat. No.: M934781 Molecular Weight: 379.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]
• IUPAC Name: 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• InChIKey: GSIJBYRNIPLRPN-UHFFFAOYSA-N
• INCHI: 1S/C15H17N5O5S/c1-25-14-4-3-12(11-13(14)20(21)22)26(23,24)19-9-7-18(8-10-19)15-16-5-2-6-17-15/h2-6,11H,7-10H2,1H3
• Molecular Weight: 379.400

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: N-arylpiperazines
• Alternative Parents: Nitrophenyl ethers Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Aminopyrimidines and derivatives Organosulfonamides Sulfonyls Heteroaromatic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Nitrophenyl ether - Benzenesulfonamide - Nitrobenzene - Methoxyaniline - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Dialkylarylamine - Nitroaromatic compound - Methoxybenzene - Anisole - Aminopyrimidine - Alkyl aryl ether - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Ether - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Chemical and Physical Properties

• Molecular Weight: 379.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 379.095 Da
• Monoisotopic Mass: 379.095 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 578.000
• 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