N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide

C13H11N3O3S — CID 721827

IUPACN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O3S/c17-12(9-20-13-6-1-2-7-14-13)15-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyYKHAKWGKUUIOPT-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.72
Rot. Bonds5

About N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide

N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide (PubChem CID 721827) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
PubChem CID721827
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O3S/c17-12(9-20-13-6-1-2-7-14-13)15-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyYKHAKWGKUUIOPT-UHFFFAOYSA-N
XLogP2.72
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.72
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'}

Analyze N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide (CID 721827) is N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is YKHAKWGKUUIOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12(9-20-13-6-1-2-7-14-13)15-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2,(H,15,17).
What are the key properties of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 289.32 g/mol, XLogP of 2.72, 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-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).