1-(2-Fluoro-4-(methylsulfonyl)phenyl)-1,4-diazepane - ≥97% , CAS No.849924-88-5

CAS: 849924-88-5 Cat. No.: F1067033 Molecular Weight: 272.34 EC Number: 814-422-5 PubChem CID: 2783386

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)N2CCCNCC2)F
• IUPAC Name: 1-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepane
• InChIKey: APBOURYCDZUNHD-UHFFFAOYSA-N
• INCHI: 1S/C12H17FN2O2S/c1-18(16,17)10-3-4-12(11(13)9-10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N2CCCNCC2)F
• PubChem CID: 2783386
• Molecular Weight: 272.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Benzenesulfonyl compounds Dialkylarylamines Fluorobenzenes 1,4-diazepanes Aryl fluorides Sulfones Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfonylaniline - Benzenesulfonyl group - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1,4-diazepane - Diazepane - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfone - Sulfonyl - Tertiary amine - Organoheterocyclic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety, which is para-substituted by a sulfonyl 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: 272.340 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 272.099 Da
• Monoisotopic Mass: 272.099 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 369.000
• 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