3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1-sulfonamide - ≥95% , CAS No.1020993-03-6

CAS: 1020993-03-6 Cat. No.: D944659 Molecular Weight: 252.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)N)N2C(=O)C=CC2=O
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
• InChIKey: ZDEQXGLLVUZJIZ-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4S/c11-17(15,16)8-3-1-2-7(6-8)12-9(13)4-5-10(12)14/h1-6H,(H2,11,15,16)
• Molecular Weight: 252.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Maleimides Organosulfonamides N-substituted carboxylic acid imides Pyrroles Dicarboximides Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Benzenesulfonamide - Benzenesulfonyl group - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Organosulfonic acid amide - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 252.250 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 252.02 Da
• Monoisotopic Mass: 252.02 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 459.000
• 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