WAY-112895 - ≥98% , CAS No.78439-89-1

CAS: 78439-89-1 Cat. No.: W416730 Formula: C₁₈H₁₉N₃O₃S Peso molecolare: 357.43 PubChem CID: 1099011

GRADE & PURITY ≥98%

Synonyms

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methylbenzenesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Antimicrobial and Antioxidant Activity; altering the lifespan of a eukaryotic organism.

Specifications

Sinonimi

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methylbenzenesulfonamide

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Purezza

≥98%

Proprietà del prodotto

• ALogP: 1.896
• Conteggio HBD: 1
• Legame rotabile: 4

Nomi e identificatori

• Pubchem Sid: 504760387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760387
• Sorrisi canonici: CC1=CC=C(C=C1)S(=O)(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
• InChIKey: NNMNPMAXQJPMDB-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
• PubChem CID: 1099011
• Peso molecolare: 357.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Benzenesulfonyl compounds Pyrazolones Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Pyrazolinone - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Obiettivi associati (umani)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 357.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 357.115 Da
• Monoisotopic Mass: 357.115 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 639.000
• 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