5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]naphthalene-2-sulfonamide , CAS No.528859-61-2

CAS: 528859-61-2 Cat. No.: C668990 Molecular Weight: 427.9

Synonyms

E-6837 | E 6837 | UNII-4AXX8P95BU | 4AXX8P95BU | E6837 | 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]naphthalene-2-sulfonamide | 2-Naphthalenesulfonamide, 5-chloro-N-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)- | 5-Chloro-N-(3-(2-(dimethylamino)et

Storage

Room temperature

Specifications

Synonyms

E-6837 | E 6837 | UNII-4AXX8P95BU | 4AXX8P95BU | E6837 | 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]naphthalene-2-sulfonamide | 2-Naphthalenesulfonamide, 5-chloro-N-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)- | 5-Chloro-N-(3-(2-(dimethylamino)et

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CN(C)CCC1=CNC2=C1C=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)C(=CC=C4)Cl
• IUPAC Name: 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]naphthalene-2-sulfonamide
• InChIKey: OOIQBABUMXSCPC-UHFFFAOYSA-N
• INCHI: 1S/C22H22ClN3O2S/c1-26(2)11-10-16-14-24-22-9-6-17(13-20(16)22)25-29(27,28)18-7-8-19-15(12-18)4-3-5-21(19)23/h3-9,12-14,24-25H,10-11H2,1-2H3
• Isomeric SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)C(=CC=C4)Cl
• Molecular Weight: 427.9
• Reaxy-Rn: 10032330
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10032330&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-naphthalene sulfonic acids and derivatives
• Alternative Parents: 2-naphthalene sulfonamides Tryptamines and derivatives Chloronaphthalenes Sulfanilides 3-alkylindoles Aralkylamines Substituted pyrroles Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 2-naphthalene sulfonamide - Tryptamine - Chloronaphthalene - Sulfanilide - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Aryl chloride - Aryl halide - Organosulfonic acid amide - Substituted pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Pyrrole - Organosulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused 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)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (6 Activities)

Discover Target: HTR6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 427.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 427.112 Da
• Monoisotopic Mass: 427.112 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 653.000
• 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