WYE-175829 - 10mM in DMSO , CAS No.327093-01-6

CAS: 327093-01-6 Cat. No.: W423337 분자식: C₁₃H₁₄N₂O₃S 분자량: 278.32686 EC 번호: 101-590-3 PubChem CID: 3805067

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

inhibitor of tyrosine kinases; gonadotropin-releasing hormone antagonist;

사양

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

1.554

HBD 수

2

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528768468

정식 스마일

COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)N

IUPAC Name

3-amino-N-(2-methoxyphenyl)benzenesulfonamide

InChIKey

IRJQKCUTGSZFON-UHFFFAOYSA-N

INCHI

1S/C13H14N2O3S/c1-18-13-8-3-2-7-12(13)15-19(16,17)11-6-4-5-10(14)9-11/h2-9,15H,14H2,1H3

이성체 SMILES

COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)N

PubChem CID

3805067

분자량

278.32686

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: Aminobenzenesulfonamides
• Alternative Parents: Sulfanilides Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ether - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 278.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 278.073 Da
• Monoisotopic Mass: 278.073 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• 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