4-tert-butyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzenesulfonamide - ≥98% , CAS No.690644-11-2

CAS: 690644-11-2 Cat. No.: T956009 Molecular Weight: 400.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N3CCCC3
• IUPAC Name: 4-tert-butyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
• InChIKey: XIPAZCOOEDVNGI-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O3S/c1-22(2,3)19-10-12-20(13-11-19)28(26,27)23-16-17-6-8-18(9-7-17)21(25)24-14-4-5-15-24/h6-13,23H,4-5,14-16H2,1-3H3
• Molecular Weight: 400.500

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: Phenylpropanes Benzenesulfonyl compounds Benzamides N-acylpyrrolidines Benzoyl derivatives Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Phenylpropane - Benzoyl - N-acylpyrrolidine - Organosulfonic acid amide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - 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: 400.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 400.182 Da
• Monoisotopic Mass: 400.182 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 613.000
• 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