2,5-dichloro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide , CAS No.120823-35-0

CAS: 120823-35-0 Cat. No.: D977815 Peso molecular: 369.27 PubChem CID: 3587560

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CN2)CCNS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl
• IUPAC Name: 2,5-dichloro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
• InChIKey: FVFMFJRKBAHBLU-UHFFFAOYSA-N
• INCHI: 1S/C16H14Cl2N2O2S/c17-12-5-6-14(18)16(9-12)23(21,22)20-8-7-11-10-19-15-4-2-1-3-13(11)15/h1-6,9-10,19-20H,7-8H2
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CN2)CCNS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl
• PubChem CID: 3587560
• Peso molecular: 369.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 3-alkylindoles Benzenesulfonyl compounds Dichlorobenzenes Substituted pyrroles Organosulfonamides Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - 3-alkylindole - Benzenesulfonyl group - Indole - Indole or derivatives - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Substituted pyrrole - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 369.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 368.015 Da
• Monoisotopic Mass: 368.015 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 497.000
• 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