2-fluoro-N'-{[3-(1H-pyrrol-1-yl)-2-thienyl]carbonyl}benzenesulfonohydrazide , CAS No.672925-40-5

CAS: 672925-40-5 Cat. No.: F1269922 Molecular Weight: 365.4 PubChem CID: 3798902

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)F)S(=O)(=O)NNC(=O)C2=C(C=CS2)N3C=CC=C3
• IUPAC Name: N'-(2-fluorophenyl)sulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide
• InChIKey: NWWSAFBSECVLKR-UHFFFAOYSA-N
• INCHI: 1S/C15H12FN3O3S2/c16-11-5-1-2-6-13(11)24(21,22)18-17-15(20)14-12(7-10-23-14)19-8-3-4-9-19/h1-10,18H,(H,17,20)
• Isomeric SMILES: C1=CC=C(C(=C1)F)S(=O)(=O)NNC(=O)C2=C(C=CS2)N3C=CC=C3
• PubChem CID: 3798902
• Molecular Weight: 365.4

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 Thiophene carboxamides Fluorobenzenes Aryl fluorides Sulfonohydrazides Hydrazinosulfonyl compounds Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Substituted pyrrole - Sulfonohydrazide - Hydrazinosulfonyl compound - Heteroaromatic compound - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Thiophene - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 365.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 365.03 Da
• Monoisotopic Mass: 365.03 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 549.000
• 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