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

CAS: 380466-33-1 Cat. No.: W423741 분자식: C₁₅H₁₈N₄O₂S 분자량: 318.39 PubChem CID: 756721

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

anti-HIV agent

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

1.804

회전 가능한 결합

3

이름과 식별자

Pubchem Sid

528768146

정식 스마일

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

이성체 SMILES

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

PubChem CID

756721

분자량

318.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 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