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

CAS: 380466-33-1 Cat. No.: W423741 Formule: C₁₅H₁₈N₄O₂S Poids moléculaire: 318.39 PubChem CID: 756721

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

anti-HIV agent

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

1.804

Liaison rotative

3

Noms et identifiants

Pubchem Sid

528768146

Sourires canoniques

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

Isomères SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=CC=N3

PubChem CID

756721

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 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