N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C13H10ClFN2O2S — CID 2341260

IUPACN-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H10ClFN2O2S/c14-9-4-5-11(10(15)7-9)16-12(18)8-20-13-3-1-2-6-17(13)19/h1-7H,8H2,(H,16,18)
InChIKeyCSMROWFKJGKCKH-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.84
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341260) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341260
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H10ClFN2O2S/c14-9-4-5-11(10(15)7-9)16-12(18)8-20-13-3-1-2-6-17(13)19/h1-7H,8H2,(H,16,18)
InChIKeyCSMROWFKJGKCKH-UHFFFAOYSA-N
XLogP2.84
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.84
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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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341253
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718
N-(2-fluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2055031
N-(3-nitrophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 721827
1-(4-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 977376
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 1085916
N-(2-methylsulfanylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341257
N-(2,6-dichloro-3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341258
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2341616

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341260) is N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is CSMROWFKJGKCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-9-4-5-11(10(15)7-9)16-12(18)8-20-13-3-1-2-6-17(13)19/h1-7H,8H2,(H,16,18).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 312.75 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).