N-butyl-2-sulfanyl-1H-1,3-benzodiazole-6-sulfonamide - ≥95% , CAS No.519150-45-9

CAS: 519150-45-9 Cat. No.: N996818 Molecular Weight: 285.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCNS(=O)(=O)C1=CC2=C(C=C1)NC(=S)N2
• IUPAC Name: N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide
• InChIKey: ONPBRHPJHWMQGM-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2S2/c1-2-3-6-12-18(15,16)8-4-5-9-10(7-8)14-11(17)13-9/h4-5,7,12H,2-3,6H2,1H3,(H2,13,14,17)
• Molecular Weight: 285.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Organosulfonamides Imidazolethiones Benzenoids Imidazoles Heteroaromatic compounds Aminosulfonyl compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Imidazole-2-thione - Organosulfonic acid amide - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Thiourea - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 285.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 285.061 Da
• Monoisotopic Mass: 285.061 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 405.000
• 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