methyl 4-{[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]amino}-4-oxobutanoate , CAS No.314766-84-2

CAS: 314766-84-2 Cat. No.: M955952 Molecular Weight: 388.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C32
• IUPAC Name: methyl 4-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-4-oxobutanoate
• InChIKey: HWHHQSMYONQDQB-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O5S/c1-26-19(23)11-10-18(22)20-15-6-8-16(9-7-15)27(24,25)21-13-12-14-4-2-3-5-17(14)21/h2-9H,10-13H2,1H3,(H,20,22)
• Molecular Weight: 388.400

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: Anilides Benzenesulfonyl compounds Indoles and derivatives N-arylamides Fatty acid methyl esters Organosulfonamides Fatty amides Sulfonyls Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Indole or derivatives - Benzenesulfonyl group - Anilide - N-arylamide - Fatty acid ester - Fatty acid methyl ester - Fatty amide - Organosulfonic acid amide - Fatty acyl - Organic sulfonic acid or derivatives - Methyl ester - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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: 388.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 388.109 Da
• Monoisotopic Mass: 388.109 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 637.000
• 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