5-bromo-2-methoxy-N-(quinolin-8-yl)benzene-1-sulfonamide , CAS No.877220-23-0

CAS: 877220-23-0 Cat. No.: B1224910 Molecular Weight: 393.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Br)S(=O)(=O)NC2=CC=CC3=C2N=CC=C3
• IUPAC Name: 5-bromo-2-methoxy-N-quinolin-8-ylbenzenesulfonamide
• InChIKey: UQWNFKMVDFTHBN-UHFFFAOYSA-N
• INCHI: 1S/C16H13BrN2O3S/c1-22-14-8-7-12(17)10-15(14)23(20,21)19-13-6-2-4-11-5-3-9-18-16(11)13/h2-10,19H,1H3
• Molecular Weight: 393.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Bromobenzenes Pyridines and derivatives Organosulfonamides Aryl bromides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Quinoline - Sulfanilide - Benzenesulfonyl group - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Benzenoid - Organosulfonic acid amide - Pyridine - Aryl halide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azacycle - Ether - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 393.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 391.983 Da
• Monoisotopic Mass: 391.983 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 496.000
• 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