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

CAS: 796083-16-4 Cat. No.: W417785 Formula: C₁₈H₂₆N₂O₅S₂ Peso molecolare: 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

Panoramica

α7β1 integrin modulatory agent;

Specifications

Sinonimi

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

Specifiche e purezza

≥95%

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

≥95%

Proprietà del prodotto

• ALogP: 1.202
• Legame rotabile: 6

Nomi e identificatori

• Pubchem Sid: 504763151
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763151
• Sorrisi canonici: 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
• Isomeri SMILES: CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3
• PubChem CID: 4838573
• Peso molecolare: 414.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

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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: 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