5-Bromo-N-tert-butylpyridine-3-sulfonamide - ≥98% , CAS No.911111-80-3

CAS: 911111-80-3 Cat. No.: B1333155 Molecular Weight: 293.18 EC Number: 807-194-3 PubChem CID: 61794951

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)NS(=O)(=O)C1=CC(=CN=C1)Br
• IUPAC Name: 5-bromo-N-tert-butylpyridine-3-sulfonamide
• InChIKey: QODSUIGCUNEDQA-UHFFFAOYSA-N
• INCHI: 1S/C9H13BrN2O2S/c1-9(2,3)12-15(13,14)8-4-7(10)5-11-6-8/h4-6,12H,1-3H3
• Isomeric SMILES: CC(C)(C)NS(=O)(=O)C1=CC(=CN=C1)Br
• PubChem CID: 61794951
• Molecular Weight: 293.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Organosulfonamides Aryl bromides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine-3-sulfonamide - Organosulfonic acid amide - Aryl halide - Aryl bromide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• 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: 293.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.988 Da
• Monoisotopic Mass: 291.988 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 305.000
• 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