Desisopropyl butyl torsemide - ≥95% , CAS No.160972-33-8

CAS: 160972-33-8 Cat. No.: D1014041 Molecular Weight: 362.45 EC Number: 688-085-6 PubChem CID: 23276643

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCNC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C
• IUPAC Name: 1-butyl-3-[4-(3-methylanilino)pyridin-3-yl]sulfonylurea
• InChIKey: YITRQCQYMPXGMU-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O3S/c1-3-4-9-19-17(22)21-25(23,24)16-12-18-10-8-15(16)20-14-7-5-6-13(2)11-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,20)(H2,19,21,22)
• Isomeric SMILES: CCCCNC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C
• PubChem CID: 23276643
• Molecular Weight: 362.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Aniline and substituted anilines Aminotoluenes Sulfonylureas Aminopyridines and derivatives Primary aromatic amines Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine-3-sulfonamide - Aminotoluene - Aniline or substituted anilines - Aminopyridine - Sulfonylurea - Toluene - Monocyclic benzene moiety - Primary aromatic amine - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• 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: 362.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 362.141 Da
• Monoisotopic Mass: 362.141 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 520.000
• 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