BVT 2733 hydrochloride - ≥99% , CAS No.376641-65-5

CAS: 376641-65-5 Cat. No.: B1002583 PubChem CID: 6918650

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C.Cl
• IUPAC Name: 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride
• InChIKey: VQQOVTXLJDVTLF-UHFFFAOYSA-N
• INCHI: 1S/C17H21ClN4O3S2.ClH/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22;/h3-5,11H,6-10H2,1-2H3,(H,19,20);1H
• Isomeric SMILES: CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C.Cl
• PubChem CID: 6918650
• MeSH Entry Terms: 3-chloro-2-methyl-N-(4-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-1,3-thiazol-2-yl)benzenesulfonamide;BVT.2733;BVT2733

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: Benzenesulfonyl compounds Toluenes 2,4-disubstituted thiazoles N-methylpiperazines Chlorobenzenes Organosulfonamides Aryl chlorides Tertiary carboxylic acid amides Aminosulfonyl compounds Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - N-alkylpiperazine - N-methylpiperazine - Toluene - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Tertiary carboxylic acid amide - Thiazole - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organosulfur compound - Hydrochloride - Amine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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

• Molecular Weight: 465.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 464.051 Da
• Monoisotopic Mass: 464.051 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 622.000
• 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: 2

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