2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide

C20H18N2O3S — CID 3466269

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-15(26-19-9-5-6-14-22(19)24)20(23)21-16-10-12-18(13-11-16)25-17-7-3-2-4-8-17/h2-15H,1H3,(H,21,23)
InChIKeyTYBXDHLABAKTNG-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.23
Rot. Bonds6

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide (PubChem CID 3466269) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
PubChem CID3466269
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-15(26-19-9-5-6-14-22(19)24)20(23)21-16-10-12-18(13-11-16)25-17-7-3-2-4-8-17/h2-15H,1H3,(H,21,23)
InChIKeyTYBXDHLABAKTNG-UHFFFAOYSA-N
XLogP4.23
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2839113
N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341255
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridylthio)acetamide
CID 2824712
N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 2341783
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 2342380
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
N-(4-ethoxyphenyl)-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 3591780
N-(4-methoxyphenyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinamine
CID 24793121
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488
N-(4-methoxyphenyl)-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 20889977

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide (CID 3466269) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide?
The InChIKey is TYBXDHLABAKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-15(26-19-9-5-6-14-22(19)24)20(23)21-16-10-12-18(13-11-16)25-17-7-3-2-4-8-17/h2-15H,1H3,(H,21,23).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide has a molecular weight of 366.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 3466269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).