4-methyl-N-((6-nitrobenzo[d]thiazol-2-yl)carbamoyl)benzenesulfonamide , CAS No.326610-22-4

CAS: 326610-22-4 Cat. No.: M940403 Molecular Weight: 392.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
• InChIKey: NVTOVLYVEMZUDQ-UHFFFAOYSA-N
• INCHI: 1S/C15H12N4O5S2/c1-9-2-5-11(6-3-9)26(23,24)18-14(20)17-15-16-12-7-4-10(19(21)22)8-13(12)25-15/h2-8H,1H3,(H2,16,17,18,20)
• Molecular Weight: 392.400

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: Tosyl compounds Benzenesulfonyl compounds Benzothiazoles Nitroaromatic compounds Sulfonylureas Thiazoles Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tosyl compound - Benzenesulfonamide - 1,3-benzothiazole - Benzenesulfonyl group - Nitroaromatic compound - Toluene - Sulfonylurea - Aminosulfonyl compound - Azole - Thiazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic zwitterion - 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: 392.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 392.025 Da
• Monoisotopic Mass: 392.025 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 639.000
• 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