WAY-638697 - ≥95% , CAS No.796083-16-4

CAS: 796083-16-4 Cat. No.: W417785 Fórmula: C₁₈H₂₆N₂O₅S₂ Peso molecular: 414.54 PubChem CID: 4838573

GRADE & PURITY ≥95%

Synonyms

N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-propyl-4-(pyrrolidin-1-ylsulfonyl)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

α7β1 integrin modulatory agent;

Specifications

Sinónimos

N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-propyl-4-(pyrrolidin-1-ylsulfonyl)benzamide

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

ALogP

1.202

Enlace rotable

6

Nombres e identificadores

Pubchem Sid

504763151

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763151

Sonrisas canónicas

CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

IUPAC Name

N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrrolidin-1-ylsulfonylbenzamide

InChIKey

PNPGRICDOGELQM-UHFFFAOYSA-N

INCHI

1S/C18H26N2O5S2/c1-2-10-20(16-9-13-26(22,23)14-16)18(21)15-5-7-17(8-6-15)27(24,25)19-11-3-4-12-19/h5-8,16H,2-4,9-14H2,1H3

Isómeros SMILES

CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

PubChem CID

4838573

Peso molecular

414.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzamides Benzoyl derivatives Organosulfonamides Thiolanes Tertiary carboxylic acid amides Sulfones Pyrrolidines Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Pyrrolidine - Thiolane - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 414.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 414.128 Da
• Monoisotopic Mass: 414.128 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 725.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1