Nimesulide-d5 - ≥98%,≥98atom%D , CAS No.1330180-22-7

CAS: 1330180-22-7 Cat. No.: N349033 분자식: C₁₃H₇D₅N₂O₅S 분자량: 313.34 PubChem CID: 71750951

등급 & 순도 ≥98%,≥98atom%D

Synonyms

Aulin-d5 | Flogovital-d5 | 4′-Nitro-2′-(phenoxy-d5)methanesulfonanilide | N-(4-Nitro-2-(phenoxy-d5)phenyl)methanesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Nimesulide-d5 is a deuterium labeled Nimesulide. Nimesulide is a selective COX-2 inhibitor, with IC50s of 70 nM-70 μM in a time-dependent manner, but it shows no effect on COX-1 (IC50 >100 μM). Nimesulide has potent anti-inflammatory, analgesic and antipyretic properties。

사양

동의어

Aulin-d5 | Flogovital-d5 | 4′-Nitro-2′-(phenoxy-d5)methanesulfonanilide | N-(4-Nitro-2-(phenoxy-d5)phenyl)methanesulfonamide

사양 및 순도

≥98%,≥98atom%D

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%,≥98atom%D

이름과 식별자

정식 스마일

CS(NC(C=CC([N+]([O-])=O)=C1)=C1OC2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])(=O)=O

IUPAC Name

N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide

InChIKey

HYWYRSMBCFDLJT-VIQYUKPQSA-N

INCHI

1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3/i2D,3D,4D,5D,6D

이성체 SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C)[2H])[2H]

대체 CAS

51803-78-2(Unlabelled)

PubChem CID

71750951

분자량

313.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Sulfanilides Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Organic sulfonamides Organosulfonamides Aminosulfonyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic salts Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Sulfanilide - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

화학 및 물리적 특성

• 분자량: 313.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 313.078 Da
• Monoisotopic Mass: 313.078 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 5
• 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