WAY-323975 - ≥98% , CAS No.510716-65-1

CAS: 510716-65-1 Cat. No.: W416981 분자식: C₁₆H₂₂ClN₃O₅S 분자량: 403.88 PubChem CID: 1073012

등급 & 순도 ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

inhibitor of fluorogen-fluorogen activating protein binding pair

사양

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

1.086

회전 가능한 결합

6

이름과 식별자

Pubchem Sid

488191711

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191711

정식 스마일

CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl

IUPAC Name

ethyl 4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate

InChIKey

GVRRKYYMISVYGI-UHFFFAOYSA-N

INCHI

1S/C16H22ClN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3

이성체 SMILES

CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl

PubChem CID

1073012

분자량

403.88

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: Alpha amino acids and derivatives Piperazine carboxylic acids Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Piperazine-1-carboxylic acid - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Aminosulfonyl compound - Carbamic acid ester - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen 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

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작용 메커니즘

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 403.900 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 403.097 Da
• Monoisotopic Mass: 403.097 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 593.000
• 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