2-{1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}-1,3-benzothiazole - ≥90% , CAS No.359802-85-0

CAS: 359802-85-0 Cat. No.: M999563 Molecular Weight: 358.48 PubChem CID: 3745686

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=NC4=CC=CC=C4S3
• IUPAC Name: 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
• InChIKey: VKWBHBOCPAYTBS-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)23-18/h2-3,5,7-11,16H,4,6,12H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=NC4=CC=CC=C4S3
• PubChem CID: 3745686
• Molecular Weight: 358.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzothiazoles Benzenesulfonyl compounds Organosulfonamides Thiazoles Sulfonyls Pyrrolidines Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - 1,3-benzothiazole - Benzenesulfonyl group - Organosulfonic acid amide - Azole - Pyrrolidine - Heteroaromatic compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 358.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 358.081 Da
• Monoisotopic Mass: 358.081 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 540.000
• 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