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

CAS: 278782-75-5 Cat. No.: W422979 Molecular Weight: 420.48 PubChem CID: 1076402

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antibacterial and antiproliferative properties

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 2.223
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 528767843
• Canonical Smiles: 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
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC
• PubChem CID: 1076402
• Molecular Weight: 420.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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