SD-57881 - 10mM in DMSO , CAS No.349415-77-6

CAS: 349415-77-6 Cat. No.: S423551 Molecular Weight: 347.41202 PubChem CID: 820999

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

zinc metalloenzyme modulators （hCA II and HDAC1 modulator）

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: 3.209
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylurea
• InChIKey: QBCQRNFZSOLOGV-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O3S2/c1-10-6-8-11(9-7-10)23(20,21)18-14(19)17-15-16-12-4-2-3-5-13(12)22-15/h2-9H,1H3,(H2,16,17,18,19)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2
• PubChem CID: 820999
• Molecular Weight: 347.41202

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: Tosyl compounds Benzothiazoles Benzenesulfonyl compounds Sulfonylureas Thiazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - 1,3-benzothiazole - Benzenesulfonyl group - Sulfonylurea - Toluene - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Aminosulfonyl compound - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 347.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 347.04 Da
• Monoisotopic Mass: 347.04 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• 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