N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H12F2N2O3S — CID 2413909

IUPACN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccccc1OC(F)F
InChIInChI=1S/C14H12F2N2O3S/c15-14(16)21-11-6-2-1-5-10(11)17-12(19)9-22-13-7-3-4-8-18(13)20/h1-8,14H,9H2,(H,17,19)
InChIKeyZHARZMFOKAOHER-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2413909) has the molecular formula C14H12F2N2O3S and a molecular weight of 326.32 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2413909
Molecular FormulaC14H12F2N2O3S
Molecular Weight326.32 g/mol
Exact Mass326.05
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccccc1OC(F)F
InChIInChI=1S/C14H12F2N2O3S/c15-14(16)21-11-6-2-1-5-10(11)17-12(19)9-22-13-7-3-4-8-18(13)20/h1-8,14H,9H2,(H,17,19)
InChIKeyZHARZMFOKAOHER-UHFFFAOYSA-N
XLogP2.65
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide 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-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2413909) is N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is ZHARZMFOKAOHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3S/c15-14(16)21-11-6-2-1-5-10(11)17-12(19)9-22-13-7-3-4-8-18(13)20/h1-8,14H,9H2,(H,17,19).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 326.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2413909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).