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

CAS: 349415-77-6 Cat. No.: S423551 Fórmula: C₁₅H₁₃N₃O₃S₂ Peso molecular: 347.41202 PubChem CID: 820999

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

zinc metalloenzyme modulators （hCA II and HDAC1 modulator）

Specifications

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

3.209

Contagem HBD

2

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528767078

Sorrisos canónicos

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)

SMILES isoméricas

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2

PubChem CID

820999

Peso molecular

347.41202

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: 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
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 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