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

C13H10ClN3O4S — CID 3390074

IUPACN-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4S/c14-9-4-5-10(11(7-9)17(20)21)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18)
InChIKeyVJIPLYORRDVJEK-UHFFFAOYSA-N
MW339.76 g/mol
LogP2.61
Rot. Bonds5

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

N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 3390074) has the molecular formula C13H10ClN3O4S and a molecular weight of 339.76 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID3390074
Molecular FormulaC13H10ClN3O4S
Molecular Weight339.76 g/mol
Exact Mass339.01
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4S/c14-9-4-5-10(11(7-9)17(20)21)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18)
InChIKeyVJIPLYORRDVJEK-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-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
N-(4-chloro-2-nitrophenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 31709417
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770639
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 27045960
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607535

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 3390074) is N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is VJIPLYORRDVJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S/c14-9-4-5-10(11(7-9)17(20)21)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-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(4-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-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 3390074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).