N-[4-[3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide , CAS No.710987-29-4

CAS: 710987-29-4 Cat. No.: N946179 Peso molecular: 437.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)NC1=CC=C(C=C1)C2=NN(C(C2)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C
• IUPAC Name: N-[4-[3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• InChIKey: OSMAHQXNBUFMMA-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O6S2/c1-28(22,23)20-14-6-3-12(4-7-14)15-10-16(21(19-15)29(2,24)25)13-5-8-17-18(9-13)27-11-26-17/h3-9,16,20H,10-11H2,1-2H3
• Peso molecular: 437.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzodioxoles Organosulfonamides Organic sulfonamides Pyrazolines Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzodioxole - Organic sulfonic acid amide - Organosulfonic acid amide - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 437.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 437.072 Da
• Monoisotopic Mass: 437.072 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 840.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1