N-Desbutyl-N-(2-ethylhexyl) Bumetanide , CAS No.153012-65-8

CAS: 153012-65-8 Cat. No.: N936594 Molecular Weight: 420.52 PubChem CID: 71315622

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCC(CC)CNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
• IUPAC Name: 3-(2-ethylhexylamino)-4-phenoxy-5-sulfamoylbenzoic acid
• InChIKey: MDNHIMFOFVKGQA-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O5S/c1-3-5-9-15(4-2)14-23-18-12-16(21(24)25)13-19(29(22,26)27)20(18)28-17-10-7-6-8-11-17/h6-8,10-13,15,23H,3-5,9,14H2,1-2H3,(H,24,25)(H2,22,26,27)
• Isomeric SMILES: CCCCC(CC)CNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
• PubChem CID: 71315622
• Molecular Weight: 420.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Aminobenzenesulfonamides Diarylethers Aminobenzoic acids Benzenesulfonyl compounds Benzoic acids Phenylalkylamines Phenoxy compounds Phenol ethers Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Organosulfonamides Aminosulfonyl compounds Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Aminobenzenesulfonamide - Diaryl ether - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenylalkylamine - Phenol ether - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Amino acid - Amino acid or derivatives - Secondary amine - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 420.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 420.172 Da
• Monoisotopic Mass: 420.172 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 601.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1