N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H13ClN2O3S — CID 2120529

IUPACN-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-20-12-6-5-10(15)8-11(12)16-13(18)9-21-14-4-2-3-7-17(14)19/h2-8H,9H2,1H3,(H,16,18)
InChIKeyGYDDEICAKGSKEI-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.71
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2120529) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2120529
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-20-12-6-5-10(15)8-11(12)16-13(18)9-21-14-4-2-3-7-17(14)19/h2-8H,9H2,1H3,(H,16,18)
InChIKeyGYDDEICAKGSKEI-UHFFFAOYSA-N
XLogP2.71
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.71
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-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 2342380
N-(5-chloro-2-methoxyphenyl)-2-pyridin-4-yl-4,5-dihydrothiazole-4-carboxamide
CID 3591778
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488
N-(2-methoxy-5-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2478959
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2267215
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 3986424
1-[(5-Chloro-2-methoxy-phenylcarbamoyl)-methyl]-pyridinium
CID 12532172
N-(2-ethoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 767137
N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413909
N-(5-chloro-2-methoxyphenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 670591
N-(4-chloro-2,5-dimethoxyphenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 676241

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2120529) is N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is GYDDEICAKGSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-12-6-5-10(15)8-11(12)16-13(18)9-21-14-4-2-3-7-17(14)19/h2-8H,9H2,1H3,(H,16,18).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 324.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2120529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).