WAY-311372 - 10mM in DMSO , CAS No.278782-75-5

CAS: 278782-75-5 Cat. No.: W422979 Formula: C₂₀H₂₄N₂O₆S Peso molecolare: 420.48 PubChem CID: 1076402

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

antibacterial and antiproliferative properties

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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

Proprietà del prodotto

ALogP

2.223

Legame rotabile

6

Nomi e identificatori

Pubchem Sid

528767843

Sorrisi canonici

COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC

IUPAC Name

1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine

InChIKey

VCXFUNANQCIFOE-UHFFFAOYSA-N

INCHI

1S/C20H24N2O6S/c1-25-17-6-4-16(12-19(17)26-2)29(23,24)22-9-7-21(8-10-22)13-15-3-5-18-20(11-15)28-14-27-18/h3-6,11-12H,7-10,13-14H2,1-2H3

Isomeri SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC

PubChem CID

1076402

Peso molecolare

420.48

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: Dimethoxybenzenes Benzenesulfonyl compounds Benzodioxoles Phenoxy compounds Anisoles Alkyl aryl ethers Aralkylamines N-alkylpiperazines Organosulfonamides Sulfonyls Trialkylamines Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - O-dimethoxybenzene - Dimethoxybenzene - Benzodioxole - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Oxacycle - Azacycle - Acetal - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 420.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 420.136 Da
• Monoisotopic Mass: 420.136 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 633.000
• 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