SD-57881 - ≥95% , CAS No.349415-77-6

CAS: 349415-77-6 Cat. No.: S418291 Formula: C₁₅H₁₃N₃O₃S₂ Peso molecolare: 347.41202 PubChem CID: 820999

GRADE & PURITY ≥95%

Synonyms

2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3-benzothiazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

zinc metalloenzyme modulators （hCA II and HDAC1 modulator）

Specifications

Sinonimi

2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3-benzothiazole

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Purezza

≥95%

Proprietà del prodotto

• ALogP: 3.209
• Conteggio HBD: 2
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 504760231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760231
• Sorrisi canonici: 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)
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2
• PubChem CID: 820999
• Peso molecolare: 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
• 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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