DA-8164 - ≥95% , CAS No.319491-68-4

CAS: 319491-68-4 Cat. No.: D1300442 Fórmula: C₁₈H₂₃N₅O₄S Peso molecular: 405.47 PubChem CID: 135499879

GRAU & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N)OCCC)C

IUPAC Name

3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

InChIKey

WQAFYWMRZOZKJD-UHFFFAOYSA-N

INCHI

1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)

SMILES isoméricas

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N)OCCC)C

PubChem CID

135499879

Peso molecular

405.47

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Pyrazolopyrimidines Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyrimidones Organosulfonamides Vinylogous amides Aminosulfonyl compounds Pyrazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Pyrazolopyrimidine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Organosulfonic acid amide - Azole - Pyrazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Vinylogous amide - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 405.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 405.147 Da
• Monoisotopic Mass: 405.147 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 707.000
• 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