N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide

C13H10F2N2O2S — CID 47332414

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)c1cccc[n+]1[O-]
InChIInChI=1S/C13H10F2N2O2S/c14-13(15)20-11-7-2-1-5-9(11)16-12(18)10-6-3-4-8-17(10)19/h1-8,13H,(H,16,18)
InChIKeyOTNDUTAMKHHBDG-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.89
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 47332414) has the molecular formula C13H10F2N2O2S and a molecular weight of 296.30 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID47332414
Molecular FormulaC13H10F2N2O2S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)c1cccc[n+]1[O-]
InChIInChI=1S/C13H10F2N2O2S/c14-13(15)20-11-7-2-1-5-9(11)16-12(18)10-6-3-4-8-17(10)19/h1-8,13H,(H,16,18)
InChIKeyOTNDUTAMKHHBDG-UHFFFAOYSA-N
XLogP2.89
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]-3,5-difluorobenzamide
CID 26180912
N-[2-(difluoromethylsulfanyl)phenyl]-2-nitrobenzamide
CID 16549753
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
6-bromo-N-[2-(difluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 66464448
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
CID 2330075
N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 36670976
N-[2-(difluoromethylsulfanyl)phenyl]-2-methoxybenzamide
CID 26181019
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]furan-2-carboxamide
CID 17393458
N-[2-(difluoromethylsulfanyl)phenyl]-2-fluoro-3-methylbenzamide
CID 80710567
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 62954887

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 47332414) is N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1ccccc1SC(F)F)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is OTNDUTAMKHHBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S/c14-13(15)20-11-7-2-1-5-9(11)16-12(18)10-6-3-4-8-17(10)19/h1-8,13H,(H,16,18).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 296.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 47332414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).