WAY-353519 - 10mM in DMSO , CAS No.690247-68-8

CAS: 690247-68-8 Cat. No.: W425536 Formule: C₂₀H₂₁N₃O₃S₂ Poids moléculaire: 415.52904 PubChem CID: 1249013

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

modulating sirtuin activity; modulating sirtuin activity;

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

3.73

Nombre de HBD

1

Liaison rotative

4

Noms et identifiants

Pubchem Sid

528768043

Sourires canoniques

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=CC=CC=C4S3

IUPAC Name

3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)benzamide

InChIKey

VUSOEUOYUTXRTG-UHFFFAOYSA-N

INCHI

1S/C20H21N3O3S2/c24-19(22-20-21-17-10-3-4-11-18(17)27-20)15-8-7-9-16(14-15)28(25,26)23-12-5-1-2-6-13-23/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,21,22,24)

Isomères SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=CC=CC=C4S3

PubChem CID

1249013

Poids moléculaire

415.52904

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: Benzamides Benzenesulfonyl compounds Benzothiazoles Benzoyl derivatives Azepanes Organosulfonamides Heteroaromatic compounds Sulfonyls Thiazoles Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - 1,3-benzothiazole - Benzoyl - Azepane - Organosulfonic acid amide - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 415.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 415.102 Da
• Monoisotopic Mass: 415.102 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 644.000
• 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