BC-DXI-843 - Moligand™,≥99% , CAS No.2421117-98-6

CAS: 2421117-98-6 Cat. No.: B987751 Summenformel: C₂₈H₂₆N₄O₄S₂ Molekulargewicht: 546.66

GRADE & PURITY Moligand™, ≥99%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Spezifikationen & Reinheit

Moligand™, ≥99%

Storage

Protected from light,Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
• InChIKey: VLPGAOXBMXGNGM-VWLOTQADSA-N
• INCHI: 1S/C28H26N4O4S2/c1-18-7-13-22(14-8-18)38(34,35)32-25(15-20-16-29-24-6-4-3-5-23(20)24)27(33)31-28-30-26(17-37-28)19-9-11-21(36-2)12-10-19/h3-14,16-17,25,29,32H,15H2,1-2H3,(H,30,31,33)/t25-/m0/s1
• Isomere SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC
• Molekulargewicht: 546.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acid amides P-toluenesulfonamides Benzenesulfonamides Indoles Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers N-acyl amines Thiazoles Sulfonyls Pyrrolines Pyrroles Organosulfonic acids and derivatives Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxylic acid amides Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triptan - Alpha-amino acid amide - P-toluenesulfonamide - Benzenesulfonamide - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Indole - Phenoxy compound - Methoxybenzene - N-arylamide - Phenol ether - Anisole - Alkyl aryl ether - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrroline - Pyrrole - Azole - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 546.700 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 546.14 Da
• Monoisotopic Mass: 546.14 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 884.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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