N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide , CAS No.324052-09-7

CAS: 324052-09-7 Cat. No.: N981632 Molecular Weight: 408.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(C)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O
• IUPAC Name: N-(3-carbazol-9-yl-2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
• InChIKey: KOWLVKPXBGSMLF-UHFFFAOYSA-N
• INCHI: 1S/C23H24N2O3S/c1-17-11-13-19(14-12-17)29(27,28)24(2)15-18(26)16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,18,26H,15-16H2,1-2H3
• Molecular Weight: 408.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N,N-disubstituted p-toluenesulfonamides N-alkylindoles Benzenesulfonamides Indoles Benzenesulfonyl compounds Substituted pyrroles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N,n-disubstituted p-toluenesulfonamide - P-toluenesulfonamide - Benzenesulfonamide - N-alkylindole - Tosyl compound - Indole - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Organosulfonic acid amide - Benzenoid - Pyrrole - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Secondary alcohol - Azacycle - Alcohol - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side 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: 408.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 408.151 Da
• Monoisotopic Mass: 408.151 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 619.000
• 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