4-(4-Methylpiperazin-1-YL)-3-(methylsulfonyl)benzaldehyde , CAS No.1197193-43-3

CAS: 1197193-43-3 Cat. No.: M1032300 Molecular Weight: 282.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=C(C=C(C=C2)C=O)S(=O)(=O)C
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-3-methylsulfonylbenzaldehyde
• InChIKey: IPTSXJWLSBUEPX-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O3S/c1-14-5-7-15(8-6-14)12-4-3-11(10-16)9-13(12)19(2,17)18/h3-4,9-10H,5-8H2,1-2H3
• Molecular Weight: 282.360

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 Benzenesulfonyl compounds Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines N-methylpiperazines Sulfones Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonyl group - Benzaldehyde - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - N-methylpiperazine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Amine - 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

Chemical and Physical Properties

• Molecular Weight: 282.360 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.104 Da
• Monoisotopic Mass: 282.104 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 410.000
• 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