R-348 - ≥98% , CAS No.916742-11-5

CAS: 916742-11-5 Cat. No.: R1013193 분자식: C₂₃H₂₂FN₅O₄S 분자량: 483.500

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥98%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: CCC(=O)NS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3=CC=C(C=C3)OCC#C)F)C
• IUPAC Name: N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
• InChIKey: IGLNXKVGKIFNBQ-UHFFFAOYSA-N
• INCHI: 1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)
• 분자량: 483.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyrimidines and derivatives Toluenes Halopyrimidines Aryl fluorides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Organosulfonic acids and derivatives Amino acids and derivatives Acetylides Secondary amines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Halopyrimidine - Toluene - Aryl fluoride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Amino acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Acetylide - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 483.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 483.138 Da
• Monoisotopic Mass: 483.138 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 821.000
• 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