4-(3-Methyl-ureido)-benzenesulfonyl chloride - ≥97% , CAS No.677326-97-5

CAS: 677326-97-5 Cat. No.: M1016009 Molecular Weight: 248.68 EC Number: 673-514-1 PubChem CID: 2760127

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)Cl
• IUPAC Name: 4-(methylcarbamoylamino)benzenesulfonyl chloride
• InChIKey: AUVKUNSZASYBOE-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClN2O3S/c1-10-8(12)11-6-2-4-7(5-3-6)15(9,13)14/h2-5H,1H3,(H2,10,11,12)
• Isomeric SMILES: CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)Cl
• PubChem CID: 2760127
• Molecular Weight: 248.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzenesulfonyl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Benzenesulfonyl chloride - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Carbonic acid derivative - Urea - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

• Melt Point(°C): 122°C
• Molecular Weight: 248.690 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.002 Da
• Monoisotopic Mass: 248.002 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 317.000
• 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