N-Desmethyl-N-benzyl sildenafil - ≥95% , CAS No.1446089-82-2

CAS: 1446089-82-2 Cat. No.: N944445 Molecular Weight: 550.67 PubChem CID: 135564565

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=CC=C5)OCC)C
• IUPAC Name: 5-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• InChIKey: ZNBBYJQSWODKSY-UHFFFAOYSA-N
• INCHI: 1S/C28H34N6O4S/c1-4-9-23-25-26(32(3)31-23)28(35)30-27(29-25)22-18-21(12-13-24(22)38-5-2)39(36,37)34-16-14-33(15-17-34)19-20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17,19H2,1-3H3,(H,29,30,35)
• Isomeric SMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=CC=C5)OCC)C
• PubChem CID: 135564565
• Molecular Weight: 550.67

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 Benzylamines Phenylmethylamines Phenoxy compounds Phenol ethers Alkyl aryl ethers Aralkylamines Pyrimidones N-alkylpiperazines Organosulfonamides Vinylogous amides Heteroaromatic compounds Pyrazoles Sulfonyls Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Pyrazolopyrimidine - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Pyrimidone - 1,4-diazinane - Piperazine - Pyrimidine - Organosulfonic acid amide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 550.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 550.236 Da
• Monoisotopic Mass: 550.236 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 973.000
• 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