WAY-606847 - 10mM in DMSO , CAS No.380466-33-1

CAS: 380466-33-1 Cat. No.: W423741 Formula: C₁₅H₁₈N₄O₂S Peso molecolare: 318.39 PubChem CID: 756721

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

anti-HIV agent

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 1.804
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528768146
• Sorrisi canonici: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=CC=N3
• IUPAC Name: 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
• InChIKey: VSPWPLLVPZWAEN-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4O2S/c1-13-3-5-14(6-4-13)22(20,21)19-11-9-18(10-12-19)15-16-7-2-8-17-15/h2-8H,9-12H2,1H3
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=CC=N3
• PubChem CID: 756721
• Peso molecolare: 318.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Sulfonyls Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Dialkylarylamine - Aminopyrimidine - 1,4-diazinane - Piperazine - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 318.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 318.115 Da
• Monoisotopic Mass: 318.115 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 443.000
• 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