Ivacaftor benzenesulfonate - ≥98% , CAS No.1134822-09-5

CAS: 1134822-09-5 Cat. No.: I1276404 Molecular Weight: 550.67 PubChem CID: 78357768

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
• InChIKey: YLVYFBOFAFDIBR-UHFFFAOYSA-N
• INCHI: 1S/C24H28N2O3.C6H6O3S/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28;7-10(8,9)6-4-2-1-3-5-6/h7-13,27H,1-6H3,(H,25,28)(H,26,29);1-5H,(H,7,8,9)
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 78357768
• Molecular Weight: 550.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoline-3-carboxamides Hydroquinolones Benzenesulfonic acids and derivatives Hydroquinolines 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenylpropanes Pyridinecarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Heteroaromatic compounds Organosulfonic acids Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Not available
• Substituents: Aromatic anilide - Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Quinoline - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenylpropane - Pyridine carboxylic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridine - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 550.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 550.214 Da
• Monoisotopic Mass: 550.214 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 854.000
• 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: 2

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