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

CAS: 1219633-99-4 Cat. No.: P1332911 Molecular Weight: 390.52 EC Number: 802-608-9 PubChem CID: 44462786

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Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1C2=CC=C(C=C2)C3=CC=C(S3)C#N
• WGK Germany: 3
• PubChem CID: 44462786
• Molecular Weight: 390.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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