N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C14H13N3O4S — CID 3951446

IUPACN-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-10(22-13-7-2-3-8-16(13)19)14(18)15-11-5-4-6-12(9-11)17(20)21/h2-10H,1H3,(H,15,18)
InChIKeyAFUKJCFGWHGPQK-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.35
Rot. Bonds5

About N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 3951446) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID3951446
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-10(22-13-7-2-3-8-16(13)19)14(18)15-11-5-4-6-12(9-11)17(20)21/h2-10H,1H3,(H,15,18)
InChIKeyAFUKJCFGWHGPQK-UHFFFAOYSA-N
XLogP2.35
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.35
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-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341621
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
2-phenylsulfanyl-N-pyridin-4-ylacetamide
CID 808415
N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341779
N-(2-methylsulfanylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341257
N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341542
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-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 3951446) is N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is AFUKJCFGWHGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-10(22-13-7-2-3-8-16(13)19)14(18)15-11-5-4-6-12(9-11)17(20)21/h2-10H,1H3,(H,15,18).
What are the key properties of N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 319.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 3951446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).