N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide , CAS No.361168-96-9

CAS: 361168-96-9 Cat. No.: N934954 Molecular Weight: 434.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C(=C2CSCC2=N1)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4
• IUPAC Name: N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
• InChIKey: VLCJUHUAIHWAJV-UHFFFAOYSA-N
• INCHI: 1S/C20H26N4O3S2/c1-20(2,3)24-18(16-12-28-13-17(16)22-24)21-19(25)14-6-8-15(9-7-14)29(26,27)23-10-4-5-11-23/h6-9H,4-5,10-13H2,1-3H3,(H,21,25)
• Molecular Weight: 434.600

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 Benzamides Benzoyl derivatives Organosulfonamides Sulfonyls Pyrrolidines Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Dialkylthioethers Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Organosulfonic acid amide - Azole - Heteroaromatic compound - Pyrazole - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkylthioether - Thioether - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 434.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 434.145 Da
• Monoisotopic Mass: 434.145 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 704.000
• 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