4-(3,3-Dimethyl-2-oxo-1-azetanyl)benzenesulfonamide , CAS No.478261-97-1

CAS: 478261-97-1 Cat. No.: D940331 Peso molecular: 254.31 PubChem CID: 1488674

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CN(C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C
• IUPAC Name: 4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzenesulfonamide
• InChIKey: QJKNXJINXTVFGB-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3S/c1-11(2)7-13(10(11)14)8-3-5-9(6-4-8)17(12,15)16/h3-6H,7H2,1-2H3,(H2,12,15,16)
• Isómeros SMILES: CC1(CN(C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C
• PubChem CID: 1488674
• Peso molecular: 254.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Phenylazetidines Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Benzenesulfonamide - 1-phenylazetidine - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another 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

Propiedades químicas y físicas

• Peso molecular: 254.310 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.073 Da
• Monoisotopic Mass: 254.073 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 416.000
• 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