N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(4-chlorophenyl)methanesulfonamide , CAS No.309928-51-6

CAS: 309928-51-6 Cat. No.: N984793 Molecular Weight: 428.900 EC Number: 114-887-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N(CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O)C4=CC=C(C=C4)Cl
• IUPAC Name: N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-chlorophenyl)methanesulfonamide
• InChIKey: PGNOCVUAZQJJQH-UHFFFAOYSA-N
• INCHI: 1S/C22H21ClN2O3S/c1-29(27,28)25(17-12-10-16(23)11-13-17)15-18(26)14-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-13,18,26H,14-15H2,1H3
• Molecular Weight: 428.900

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: Sulfanilides N-alkylindoles Indoles Chlorobenzenes Substituted pyrroles Organosulfonamides Aryl chlorides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Sulfanilide - Indole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Secondary alcohol - Azacycle - Alcohol - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - 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: 428.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 428.096 Da
• Monoisotopic Mass: 428.096 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 625.000
• 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