L 691121 , CAS No.136075-60-0

CAS: 136075-60-0 Cat. No.: L949961 분자식: C₂₂H₂₅ClN₄O₅S 분자량: 493.000

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2=O.Cl

IUPAC Name

N-[1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride

InChIKey

NHRIUQWDVKKIAZ-UHFFFAOYSA-N

INCHI

1S/C22H24N4O5S.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,25H,6-11,14H2,1H3;1H

분자량

493.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Sulfanilides Phenethylamines Benzoxadiazoles Aryl alkyl ketones Alkyl aryl ethers Aralkylamines Piperidines Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Furazans Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Sulfanilide - Benzoxadiazole - Phenethylamine - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aralkylamine - Piperidine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Ether - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Amine - Hydrochloride - Organic nitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 493.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 492.123 Da
• Monoisotopic Mass: 492.123 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 795.000
• 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: 2

XLogP3

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 136075-60-0, the molecular formula is C22H25ClN4O5S, and the molecular weight is 493.000 g/mol. InChIKey NHRIUQWDVKKIAZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.