PF-4778574 , CAS No.1219633-99-4

CAS: 1219633-99-4 Cat. No.: P1332911 Formula: C₁₉H₂₂N₂O₃S₂ Peso molecolare: 390.52 Numero EC: 802-608-9 PubChem CID: 44462786

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

MODULATOR

Nomi e identificatori

• Sorrisi canonici: CC(C)S(=O)(=O)NC1CCOCC1C2=CC=C(C=C2)C3=CC=C(S3)C#N
• IUPAC Name: N-[(3R,4S)-3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide
• InChIKey: FFAGHPLLBXWCSF-MSOLQXFVSA-N
• INCHI: 1S/C19H22N2O3S2/c1-13(2)26(22,23)21-18-9-10-24-12-17(18)14-3-5-15(6-4-14)19-8-7-16(11-20)25-19/h3-8,13,17-18,21H,9-10,12H2,1-2H3/t17-,18+/m1/s1
• Isomeri SMILES: CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1C2=CC=C(C=C2)C3=CC=C(S3)C#N
• WGK Germania: 3
• PubChem CID: 44462786
• Peso molecolare: 390.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Oxanes Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Nitriles Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Monocyclic benzene moiety - Oxane - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 390.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 390.107 Da
• Monoisotopic Mass: 390.107 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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