WAY-660211 - 10mM in DMSO , CAS No.587843-16-1

CAS: 587843-16-1 Cat. No.: W424915 분자식: C₁₉H₁₈ClN₃O₄S₂ 분자량: 451.95 PubChem CID: 1301015

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

inhibitor of voltage-gated sodium channels;

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

3.395

HBD 수

2

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

528768425

정식 스마일

CC(C)(C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)OC3=CC=C(C=C3)Cl

IUPAC Name

2-(4-chlorophenoxy)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

InChIKey

XNIUVXVJNMKNQH-UHFFFAOYSA-N

INCHI

1S/C19H18ClN3O4S2/c1-19(2,27-15-7-3-13(20)4-8-15)17(24)22-14-5-9-16(10-6-14)29(25,26)23-18-21-11-12-28-18/h3-12H,1-2H3,(H,21,23)(H,22,24)

이성체 SMILES

CC(C)(C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)OC3=CC=C(C=C3)Cl

PubChem CID

1301015

분자량

451.95

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Anilides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Thiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Anilide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Organosulfonic acid amide - Aryl chloride - Heteroaromatic compound - Azole - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 451.900 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 451.043 Da
• Monoisotopic Mass: 451.043 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• 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