3,4-Didehydronaratriptan , CAS No.121679-20-7

CAS: 121679-20-7 Cat. No.: D1058834 분자식: C₁₇H₂₃N₃O₂S 분자량: 333.45 PubChem CID: 20066734

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3=CCN(CC3)C
• IUPAC Name: N-methyl-2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanesulfonamide
• InChIKey: UJPMSESNMYEKDD-UHFFFAOYSA-N
• INCHI: 1S/C17H23N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-5,11-12,18-19H,6-10H2,1-2H3
• 이성체 SMILES: CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3=CCN(CC3)C
• PubChem CID: 20066734
• 분자량: 333.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Organosulfonamides Organic sulfonamides Hydropyridines Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Hydropyridine - Substituted pyrrole - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 333.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 333.151 Da
• Monoisotopic Mass: 333.151 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 541.000
• 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