2,4-dichloro-N-[4-(1H-pyrrol-1-yl)phenyl]benzenesulfonamide , CAS No.383147-43-1

CAS: 383147-43-1 Cat. No.: D1311718 Molecular Weight: 367.25 PubChem CID: 2768244

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CN(C=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-(4-pyrrol-1-ylphenyl)benzenesulfonamide
• InChIKey: DPNSRHNESSLCEZ-UHFFFAOYSA-N
• INCHI: 1S/C16H12Cl2N2O2S/c17-12-3-8-16(15(18)11-12)23(21,22)19-13-4-6-14(7-5-13)20-9-1-2-10-20/h1-11,19H
• Isomeric SMILES: C1=CN(C=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 2768244
• Molecular Weight: 367.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Dichlorobenzenes Organosulfonamides Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 367.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 366 Da
• Monoisotopic Mass: 366 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 483.000
• 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