3-Fluoro-4-[4-(methylsulfonyl)piperazino]aniline , CAS No.864146-96-3

CAS: 864146-96-3 Cat. No.: F1015917 Molecular Weight: 273.33 PubChem CID: 1485270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)N)F
• IUPAC Name: 3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)aniline
• InChIKey: YBAMKIPBBHVKRN-UHFFFAOYSA-N
• INCHI: 1S/C11H16FN3O2S/c1-18(16,17)15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
• Isomeric SMILES: CS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)N)F
• PubChem CID: 1485270
• Molecular Weight: 273.33

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 Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Sulfonyls Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Azacycle - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 273.330 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 273.095 Da
• Monoisotopic Mass: 273.095 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 376.000
• 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