N-[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]butanamide , CAS No.327066-37-5

CAS: 327066-37-5 Cat. No.: N965193 Molecular Weight: 344.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C32
• IUPAC Name: N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]butanamide
• InChIKey: NYYQDUKDZNZFAD-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O3S/c1-2-5-18(21)19-15-8-10-16(11-9-15)24(22,23)20-13-12-14-6-3-4-7-17(14)20/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)
• Molecular Weight: 344.400

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: Indoles and derivatives Benzenesulfonyl compounds Anilides N-arylamides Organosulfonamides Fatty amides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Indole or derivatives - Anilide - Benzenesulfonyl group - N-arylamide - Fatty amide - Organosulfonic acid amide - Fatty acyl - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - 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: 344.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 344.119 Da
• Monoisotopic Mass: 344.119 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 535.000
• 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