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

C13H10ClN3O4S — CID 3563623

IUPACN-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4S/c14-9-4-5-11(17(20)21)10(7-9)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18)
InChIKeyXZUKSFWTMABBHY-UHFFFAOYSA-N
MW339.76 g/mol
LogP2.61
Rot. Bonds5

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

N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 3563623) has the molecular formula C13H10ClN3O4S and a molecular weight of 339.76 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID3563623
Molecular FormulaC13H10ClN3O4S
Molecular Weight339.76 g/mol
Exact Mass339.01
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4S/c14-9-4-5-11(17(20)21)10(7-9)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18)
InChIKeyXZUKSFWTMABBHY-UHFFFAOYSA-N
XLogP2.61
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 4809510
N-(3-nitrophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 721827
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(5-nitropyridin-2-yl)sulfanyl]acetamide
CID 3318597
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 5199797
2-[(2-Chlorophenyl)sulfanyl]-5-nitropyridine
CID 901283
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 57328934
3-(4-chlorophenylthio)-N-(3-pyridyl)propanamide
CID 883013
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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 3563623) is N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is XZUKSFWTMABBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S/c14-9-4-5-11(17(20)21)10(7-9)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18).
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 339.76 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 3563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).