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

C15H14F2N2O3S — CID 51234093

IUPACN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O3S/c1-10(23-13-8-4-5-9-19(13)21)14(20)18-11-6-2-3-7-12(11)22-15(16)17/h2-10,15H,1H3,(H,18,20)
InChIKeySUVWLDCYVSHHFV-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.04
Rot. Bonds6

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

N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 51234093) has the molecular formula C15H14F2N2O3S and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID51234093
Molecular FormulaC15H14F2N2O3S
Molecular Weight340.35 g/mol
Exact Mass340.07
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O3S/c1-10(23-13-8-4-5-9-19(13)21)14(20)18-11-6-2-3-7-12(11)22-15(16)17/h2-10,15H,1H3,(H,18,20)
InChIKeySUVWLDCYVSHHFV-UHFFFAOYSA-N
XLogP3.04
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 51234093) is N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is SUVWLDCYVSHHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3S/c1-10(23-13-8-4-5-9-19(13)21)14(20)18-11-6-2-3-7-12(11)22-15(16)17/h2-10,15H,1H3,(H,18,20).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-[2-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 340.35 g/mol, XLogP of 3.04, 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)sulfanylpropanamide is sourced from PubChem (CID 51234093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).