N-Butyl 4-(4-bromopyrazol-1-yl)benzenesulfonamide - ≥98% , CAS No.1199773-41-5

CAS: 1199773-41-5 Cat. No.: N180066 Molecular Weight: 358.3 PubChem CID: 53216978

GRADE & PURITY ≥98%

Synonyms

BS-20049 | AKOS015835071 | N-BUTYL 4-(4-BROMOPYRAZOL-1-YL)BENZENESULFONAMIDE | Benzenesulfonamide, 4-(4-bromo-1H-pyrazol-1-yl)-N-butyl- | ZXB77341 | N-Butyl-4-(4-bromopyrazol-1-yl)benzenesulfonamide | N-Butyl4-(4-bromopyrazol-1-yl)benzenesulfonamide | 4-(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-20049 | AKOS015835071 | N-BUTYL 4-(4-BROMOPYRAZOL-1-YL)BENZENESULFONAMIDE | Benzenesulfonamide, 4-(4-bromo-1H-pyrazol-1-yl)-N-butyl- | ZXB77341 | N-Butyl-4-(4-bromopyrazol-1-yl)benzenesulfonamide | N-Butyl4-(4-bromopyrazol-1-yl)benzenesulfonamide | 4-(

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCNS(=O)(=O)C1=CC=C(C=C1)N2C=C(C=N2)Br
• IUPAC Name: 4-(4-bromopyrazol-1-yl)-N-butylbenzenesulfonamide
• InChIKey: QYGWYBRUHYBDBA-UHFFFAOYSA-N
• INCHI: 1S/C13H16BrN3O2S/c1-2-3-8-16-20(18,19)13-6-4-12(5-7-13)17-10-11(14)9-15-17/h4-7,9-10,16H,2-3,8H2,1H3
• Isomeric SMILES: CCCCNS(=O)(=O)C1=CC=C(C=C1)N2C=C(C=N2)Br
• PubChem CID: 53216978
• Molecular Weight: 358.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aryl bromides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

• Molecular Weight: 358.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 357.015 Da
• Monoisotopic Mass: 357.015 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 391.000
• 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