N-(4-Bromo-3-methylphenyl)-1,3-propanesultam - ≥97% , CAS No.1016860-62-0

CAS: 1016860-62-0 Cat. No.: N178759 Molecular Weight: 290.2 EC Number: 154-532-4 PubChem CID: 24698022

GRADE & PURITY ≥97%

Synonyms

DTXSID80640822 | N-(4-Bromo-3-methylphenyl)-1,3-propanesultam | EN300-56560 | 1016860-62-0 | BS-19115 | AKOS000176707 | 2-(4-Bromo-3-methylphenyl)isothiazolidine-1,1-dioxide | 2-(4-Bromo-3-methylphenyl)isothiazolidine1,1-dioxide | Z118437286 | 2-(4-bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID80640822 | N-(4-Bromo-3-methylphenyl)-1, 3-propanesultam | EN300-56560 | 1016860-62-0 | BS-19115 | AKOS000176707 | 2-(4-Bromo-3-methylphenyl)isothiazolidine-1, 1-dioxide | 2-(4-Bromo-3-methylphenyl)isothiazolidine1, 1-dioxide | Z118437286 | 2-(4-bromo-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N2CCCS2(=O)=O)Br
• IUPAC Name: 2-(4-bromo-3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
• InChIKey: ZVJDZMGIZMQYIC-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO2S/c1-8-7-9(3-4-10(8)11)12-5-2-6-15(12,13)14/h3-4,7H,2,5-6H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)N2CCCS2(=O)=O)Br
• PubChem CID: 24698022
• Molecular Weight: 290.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Toluenes Gamma sultams Bromobenzenes Organosulfonamides Organic sulfonamides Aryl bromides Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Bromobenzene - Gamma-sultam - Halobenzene - Toluene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 290.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 288.977 Da
• Monoisotopic Mass: 288.977 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 325.000
• 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