N-[2-(2,5-dimethyl-1H-pyrrol-1-yl)benzyl](phenyl)methanesulfonamide , CAS No.383147-69-1

CAS: 383147-69-1 Cat. No.: N949292 Molecular Weight: 354.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(N1C2=CC=CC=C2CNS(=O)(=O)CC3=CC=CC=C3)C
• IUPAC Name: N-[[2-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]-1-phenylmethanesulfonamide
• InChIKey: IKBCHUKSYPZCJN-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2O2S/c1-16-12-13-17(2)22(16)20-11-7-6-10-19(20)14-21-25(23,24)15-18-8-4-3-5-9-18/h3-13,21H,14-15H2,1-2H3
• Molecular Weight: 354.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 354.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 354.14 Da
• Monoisotopic Mass: 354.14 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 500.000
• 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