N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide , CAS No.325986-11-6

CAS: 325986-11-6 Cat. No.: N668776 Molecular Weight: 412.5 EC Number: 122-438-2

Synonyms

N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide | N-(3-(9H-carbazol-9-yl)-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide | N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)methanesulfonamide | Oprea1_693334 | Opre

Storage

Room temperature

Specifications

Synonyms

N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide | N-(3-(9H-carbazol-9-yl)-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide | N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)methanesulfonamide | Oprea1_693334 | Opre

Storage

Room temperature

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N(CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O)C4=CC=C(C=C4)F
• IUPAC Name: N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-fluorophenyl)methanesulfonamide
• InChIKey: CSDGEIZSUNESQD-UHFFFAOYSA-N
• INCHI: 1S/C22H21FN2O3S/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
• Isomeric SMILES: CS(=O)(=O)N(CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O)C4=CC=C(C=C4)F
• Molecular Weight: 412.5
• Reaxy-Rn: 24613640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24613640&ln=

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 Fluorobenzenes Substituted pyrroles Organosulfonamides Aryl fluorides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Sulfanilide - Indole - Fluorobenzene - Halobenzene - Aryl fluoride - 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 - Organofluoride - 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

Associated Targets(Human)

PER2 Tchem Period circadian protein homolog 2 (1 Activities)

Discover Target: PER2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PER2 Tchem Period circadian protein homolog 2 (80 Activities)

Discover Target: PER2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 412.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 412.126 Da
• Monoisotopic Mass: 412.126 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