2-(benzenesulfonyl)-2-azaspiro[3.3]heptan-6-one - ≥97% , CAS No.1363381-24-1

CAS: 1363381-24-1 Cat. No.: A637593 Molecular Weight: 251.3 PubChem CID: 72207969

GRADE & PURITY ≥97%

Synonyms

PB37286 | 1363381-24-1 | 2-(BENZENESULFONYL)-2-AZASPIRO[3.3]HEPTAN-6-ONE | P13208 | 2-(Phenylsulfonyl)-2-azaspiro[3.3]heptan-6-one | 2-(PHENYLSULFONYL)-6-OXO-2-AZASPIRO[3.3]HEPTANE | DTXSID401250038 | BS-50321 | SY322445 | MFCD22419326 | SB20171

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PB37286 | 1363381-24-1 | 2-(BENZENESULFONYL)-2-AZASPIRO[3.3]HEPTAN-6-ONE | P13208 | 2-(Phenylsulfonyl)-2-azaspiro[3.3]heptan-6-one | 2-(PHENYLSULFONYL)-6-OXO-2-AZASPIRO[3.3]HEPTANE | DTXSID401250038 | BS-50321 | SY322445 | MFCD22419326 | SB20171

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)CC12CN(C2)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: 2-(benzenesulfonyl)-2-azaspiro[3.3]heptan-6-one
• InChIKey: XIJPPBUHBDRFTN-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3S/c14-10-6-12(7-10)8-13(9-12)17(15,16)11-4-2-1-3-5-11/h1-5H,6-9H2
• Isomeric SMILES: C1C(=O)CC12CN(C2)S(=O)(=O)C3=CC=CC=C3
• Alternate CAS: 1363381-24-1
• PubChem CID: 72207969
• Molecular Weight: 251.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Organosulfonamides Sulfonyls Cyclic ketones Azetidines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Azetidine - Ketone - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 251.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 251.062 Da
• Monoisotopic Mass: 251.062 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 415.000
• 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