N-[2-(1H-indol-3-yl)ethyl]-2,5-dimethoxybenzenesulfonamide - ≥90% , CAS No.880139-07-1

CAS: 880139-07-1 Cat. No.: N977849 PubChem CID: 3794759

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)S(=O)(=O)NCCC2=CNC3=CC=CC=C32
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-2,5-dimethoxybenzenesulfonamide
• InChIKey: NNFQQLOQPCIKAD-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O4S/c1-23-14-7-8-17(24-2)18(11-14)25(21,22)20-10-9-13-12-19-16-6-4-3-5-15(13)16/h3-8,11-12,19-20H,9-10H2,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)NCCC2=CNC3=CC=CC=C32
• PubChem CID: 3794759

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes 3-alkylindoles Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Substituted pyrroles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - P-dimethoxybenzene - Dimethoxybenzene - 3-alkylindole - Benzenesulfonyl group - Indole - Indole or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Substituted pyrrole - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Pyrrole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked 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: 360.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 360.114 Da
• Monoisotopic Mass: 360.114 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 522.000
• 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