4-methyl-N'-{[3-(1H-pyrrol-1-yl)-2-thienyl]carbonyl}benzenesulfonohydrazide , CAS No.478050-40-7

CAS: 478050-40-7 Cat. No.: M956573 Molecular Weight: 361.44 PubChem CID: 3774767

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=C(C=CS2)N3C=CC=C3
• IUPAC Name: N'-(4-methylphenyl)sulfonyl-3-pyrrol-1-ylthiophene-2-carbohydrazide
• InChIKey: MTWMUQDKDNVFLV-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3O3S2/c1-12-4-6-13(7-5-12)24(21,22)18-17-16(20)15-14(8-11-23-15)19-9-2-3-10-19/h2-11,18H,1H3,(H,17,20)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=C(C=CS2)N3C=CC=C3
• PubChem CID: 3774767
• Molecular Weight: 361.44

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 Thiophene carboxamides Sulfonohydrazides Substituted pyrroles Hydrazinosulfonyl compounds Vinylogous amides Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Toluene - Substituted pyrrole - Sulfonohydrazide - Hydrazinosulfonyl compound - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic 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: 361.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 361.055 Da
• Monoisotopic Mass: 361.055 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 535.000
• 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