2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

C14H11Cl3N2O2S — CID 5199797

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2O2S/c1-8(22-13-4-2-3-5-19(13)21)14(20)18-12-7-10(16)9(15)6-11(12)17/h2-8H,1H3,(H,18,20)
InChIKeySPNJMUOVZYPDBE-UHFFFAOYSA-N
MW377.68 g/mol
LogP4.40
Rot. Bonds4

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 5199797) has the molecular formula C14H11Cl3N2O2S and a molecular weight of 377.68 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID5199797
Molecular FormulaC14H11Cl3N2O2S
Molecular Weight377.68 g/mol
Exact Mass375.96
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2O2S/c1-8(22-13-4-2-3-5-19(13)21)14(20)18-12-7-10(16)9(15)6-11(12)17/h2-8H,1H3,(H,18,20)
InChIKeySPNJMUOVZYPDBE-UHFFFAOYSA-N
XLogP4.40
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-(2,6-dichloro-3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341258
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3563623
N-(2-chloro-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341795
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 3616038
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3629805
1-(2,3-Dichlorophenyl)-3-(pyridin-2-ylsulfanyl)pyrrolidine-2,5-dione
CID 2918561
N-(2,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 804691
N-(3-Chloro-4-fluorophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 592409
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 670571
N-(4-chlorophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 708802

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (CID 5199797) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is SPNJMUOVZYPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2S/c1-8(22-13-4-2-3-5-19(13)21)14(20)18-12-7-10(16)9(15)6-11(12)17/h2-8H,1H3,(H,18,20).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 377.68 g/mol, XLogP of 4.40, 4 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-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 5199797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).