2-{[(4-Fluorophenyl)sulfonyl]amino}-6-(pyrrolidinylsulfonyl)benzothiazole , CAS No.701939-76-6

CAS: 701939-76-6 Cat. No.: F1265299 Peso molecular: 441.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)NS(=O)(=O)C4=CC=C(C=C4)F
• IUPAC Name: 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
• InChIKey: IIHQDRFLBRPQEG-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3O4S3/c18-12-3-5-13(6-4-12)27(22,23)20-17-19-15-8-7-14(11-16(15)26-17)28(24,25)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,19,20)
• Peso molecular: 441.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzothiazoles Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Thiazoles Pyrrolidines Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - 1,3-benzothiazole - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Azole - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Aminosulfonyl compound - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 441.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 441.029 Da
• Monoisotopic Mass: 441.029 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 753.000
• 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