1-(2-Chloro-5-nitrophenyl)sulfonyl-2-methylbenzimidazole , CAS No.337506-43-1

CAS: 337506-43-1 Cat. No.: C1343883 Molecular Weight: 351.76 EC Number: 803-584-2 PubChem CID: 1122738

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC1=NC2=CC=CC=C2N1S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
• IUPAC Name: 1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylbenzimidazole
• InChIKey: DLUVMRPVZILBOE-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN3O4S/c1-9-16-12-4-2-3-5-13(12)17(9)23(21,22)14-8-10(18(19)20)6-7-11(14)15/h2-8H,1H3
• Isomeric SMILES: CC1=NC2=CC=CC=C2N1S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
• WGK Germany: 3
• PubChem CID: 1122738
• Molecular Weight: 351.76

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 Benzimidazoles Nitrobenzenes Nitroaromatic compounds Chlorobenzenes N-substituted imidazoles Aryl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Sulfonyls Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organochlorides Organic zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzimidazole - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organopnictogen compound - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organosulfur 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

• Molecular Weight: 351.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 351.008 Da
• Monoisotopic Mass: 351.008 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 561.000
• 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