Sulfamethoxazole-d4 - ≥97 atom% D,≥98% , CAS No.1020719-86-1

CAS: 1020719-86-1 Cat. No.: S335274 Molecular Weight: 257.3 PubChem CID: 45040440

GRADE & PURITY ≥97 atom% D,≥98%

Synonyms

Sulfamethoxazole-d4 | 3-(p-Amino(benzene-d4)sulfonamido)-5-methylisoxazole | 1ST4050 | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)(?H?)benzene-1-sulfonamide | ES-2607 | Ro 4-2130 D4 | Sulfamethoxazole D4 (benzene D4) | AKOS037652828 | F91330 | Sulfamethoxazole D

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Sulfamethoxazole-d4 is the isotopically labeled antibacterial drug Sulfamethoxazole. Sulfonamide antibiotics that block the synthesis of dihydrofolic acid by inhibiting the enzyme dihydropteroate synthase.

Specifications

Synonyms

Sulfamethoxazole-d4 | 3-(p-Amino(benzene-d4)sulfonamido)-5-methylisoxazole | 1ST4050 | 4-amino-N-(5-methyl-1, 2-oxazol-3-yl)(?H?)benzene-1-sulfonamide | ES-2607 | Ro 4-2130 D4 | Sulfamethoxazole D4 (benzene D4) | AKOS037652828 | F91330 | Sulfamethoxazole D

Specifications & Purity

≥97 atom% D, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥97 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 504770516
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770516
• Canonical Smiles: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
• IUPAC Name: 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• InChIKey: JLKIGFTWXXRPMT-QFFDRWTDSA-N
• INCHI: 1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/i2D,3D,4D,5D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=NOC(=C2)C)[2H]
• Alternate CAS: 723-46-6
• PubChem CID: 45040440
• Molecular Weight: 257.3

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: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Organosulfonamides Imidolactams Isoxazoles Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Imidolactam - Azole - Isoxazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the 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

• Solubility: Soluble in DMSO and Methanol
• Melt Point(°C): 162-165° C
• Molecular Weight: 257.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 257.077 Da
• Monoisotopic Mass: 257.077 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 4
• 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