2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

C20H15F3N2O2S — CID 3533527

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-6-10-16(13-15)24-19(26)18(14-7-2-1-3-8-14)28-17-11-4-5-12-25(17)27/h1-13,18H,(H,24,26)
InChIKeyZQYYBMOWJLVUCC-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.81
Rot. Bonds5

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3533527) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3533527
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-6-10-16(13-15)24-19(26)18(14-7-2-1-3-8-14)28-17-11-4-5-12-25(17)27/h1-13,18H,(H,24,26)
InChIKeyZQYYBMOWJLVUCC-UHFFFAOYSA-N
XLogP4.81
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3533527) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZQYYBMOWJLVUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-6-10-16(13-15)24-19(26)18(14-7-2-1-3-8-14)28-17-11-4-5-12-25(17)27/h1-13,18H,(H,24,26).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 404.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3533527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).