Isosildenafil - ≥95% , CAS No.253178-46-0

CAS: 253178-46-0 Cat. No.: I1268825 Molecular Weight: 474.58 PubChem CID: 135565320

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC1=C2C(=NN1C)C(=O)NC(=N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC
• IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• InChIKey: AEHJOHLAUWUPQW-UHFFFAOYSA-N
• INCHI: 1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
• Isomeric SMILES: CCCC1=C2C(=NN1C)C(=O)NC(=N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC
• PubChem CID: 135565320
• Molecular Weight: 474.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Pyrazolopyrimidines Phenol ethers Phenoxy compounds Alkyl aryl ethers N-methylpiperazines Pyrimidones Organosulfonamides Heteroaromatic compounds Sulfonyls Pyrazoles Vinylogous amides Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Pyrazolopyrimidine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - 1,4-diazinane - Organosulfonic acid amide - Piperazine - Sulfonyl - Pyrazole - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azole - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 474.600 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 474.205 Da
• Monoisotopic Mass: 474.205 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 838.000
• 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