N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide

C13H11N3O3S — CID 71328600

IUPACN-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O3S/c1-9(17)15-10-5-2-3-7-12(10)20-13-11(16(18)19)6-4-8-14-13/h2-8H,1H3,(H,15,17)
InChIKeyOXUOGFGPGGANJG-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.10
Rot. Bonds4

About N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide

N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide (PubChem CID 71328600) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
PubChem CID71328600
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O3S/c1-9(17)15-10-5-2-3-7-12(10)20-13-11(16(18)19)6-4-8-14-13/h2-8H,1H3,(H,15,17)
InChIKeyOXUOGFGPGGANJG-UHFFFAOYSA-N
XLogP3.10
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
5-Nitro-2-pyridin-2-ylsulfanylpyridine
CID 2801413
3-Nitro-2-pyridyl phenyl sulfone
CID 371687
3-Nitro-2-[(4-methylphenyl)sulfanyl]pyridine
CID 737274
5-Nitro-2-(phenylsulfonyl)pyridine
CID 1477595
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-(4-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2980339
4(1H)-Pyrimidinone, 2-((3-nitro-2-pyridinyl)thio)-
CID 100319
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide?
The IUPAC name of N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide (CID 71328600) is N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide is CC(=O)Nc1ccccc1Sc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide?
The InChIKey is OXUOGFGPGGANJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9(17)15-10-5-2-3-7-12(10)20-13-11(16(18)19)6-4-8-14-13/h2-8H,1H3,(H,15,17).
What are the key properties of N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide?
N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide has a molecular weight of 289.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 71328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).