N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide

C15H16N2O2S — CID 2342406

IUPACN-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
SMILESCCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h3-11H,2,12H2,1H3
InChIKeyXFLGPHDGUSRJNH-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.47
Rot. Bonds5

About N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide

N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 2342406) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
PubChem CID2342406
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
SMILESCCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h3-11H,2,12H2,1H3
InChIKeyXFLGPHDGUSRJNH-UHFFFAOYSA-N
XLogP2.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
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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Related Compounds

N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
ST4014630
CID 684061
N-cyclopentyl-2-pyridin-2-ylsulfanylacetamide
CID 2303967
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2341319
N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341621
N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2342281
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2342408
1-(Azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2342507
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718
N-(2-cyanoethyl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 4878299
N-cyclopentyl-2-pyridin-2-ylsulfanylpropanamide
CID 16312597
2-(4-Morpholinyl)-2-oxoethyl 2-pyridinyl sulfide
CID 592408

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide (CID 2342406) is N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide is CCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is XFLGPHDGUSRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h3-11H,2,12H2,1H3.
What are the key properties of N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide?
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 288.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2342406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).