4-methoxy-N'-[2-(1H-pyrrol-1-yl)benzoyl]benzenesulfonohydrazide , CAS No.478063-15-9

CAS: 478063-15-9 Cat. No.: M945753 Molecular Weight: 371.41 PubChem CID: 1481258

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=CC=C2N3C=CC=C3
• IUPAC Name: N'-(4-methoxyphenyl)sulfonyl-2-pyrrol-1-ylbenzohydrazide
• InChIKey: NQWWPBFQZMCESS-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O4S/c1-25-14-8-10-15(11-9-14)26(23,24)20-19-18(22)16-6-2-3-7-17(16)21-12-4-5-13-21/h2-13,20H,1H3,(H,19,22)
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=CC=C2N3C=CC=C3
• PubChem CID: 1481258
• Molecular Weight: 371.41

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: Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids and derivatives Anisoles Phenoxy compounds Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Sulfonohydrazides Hydrazinosulfonyl compounds Heteroaromatic compounds Vinylogous amides Carboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Benzoyl - Phenoxy compound - Anisole - Alkyl aryl ether - Benzenoid - Hydrazinosulfonyl compound - Sulfonohydrazide - Monocyclic benzene moiety - Vinylogous amide - Sulfonyl - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 371.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 371.094 Da
• Monoisotopic Mass: 371.094 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 563.000
• 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