Axitinib sulfoxide , CAS No.1347304-18-0

CAS: 1347304-18-0 Cat. No.: A1260088 Número CE: 886-850-0 PubChem CID: 86278350

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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Nomes e identificadores

Sorrisos canónicos

CNC(=O)C1=CC=CC=C1S(=O)C2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4

IUPAC Name

N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfinyl]benzamide

InChIKey

MAHSNFBPPYMWFB-FMIVXFBMSA-N

INCHI

1S/C22H18N4O2S/c1-23-22(27)18-7-2-3-8-21(18)29(28)16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

SMILES isoméricas

CNC(=O)C1=CC=CC=C1S(=O)C2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4

CAS alternativo

1347304-18-0

PubChem CID

86278350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Phenyl sulfoxides Indazoles Benzamides Benzoyl derivatives Pyridines and derivatives Pyrazoles Heteroaromatic compounds Sulfoxides Secondary carboxylic acid amides Sulfinyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Phenyl sulfoxide - Benzamide - Benzopyrazole - Indazole - Benzoyl - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - Sulfoxide - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfinyl compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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

Propriedades químicas e físicas

• Peso molecular: 402.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.115 Da
• Monoisotopic Mass: 402.115 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1