3-chloro-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}-1-benzothiophene-2-carboxamide , CAS No.349621-10-9

CAS: 349621-10-9 Cat. No.: C938054 Peso molecular: 449.000

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl
• IUPAC Name: 3-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
• InChIKey: GCUCPIXNKFTBNB-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN2O3S2/c1-14-10-12-24(13-11-14)29(26,27)16-8-6-15(7-9-16)23-21(25)20-19(22)17-4-2-3-5-18(17)28-20/h2-9,14H,10-13H2,1H3,(H,23,25)
• Peso molecular: 449.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophene-2-carboxanilides
• Alternative Parents: Aromatic anilides Benzenesulfonamides Benzenesulfonyl compounds 2-heteroaryl carboxamides Thiophene carboxamides Aryl chlorides Piperidines Organosulfonamides Heteroaromatic compounds Sulfonyls Vinylogous halides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene-2-carboxanilide - Aromatic anilide - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Piperidine - Organosulfonic acid amide - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Thiophene - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position.
• 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: 449.000 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 448.068 Da
• Monoisotopic Mass: 448.068 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 683.000
• 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