N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C14H12F2N2O2S — CID 51234083

IUPACN-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2S/c1-9(21-13-4-2-3-7-18(13)20)14(19)17-12-8-10(15)5-6-11(12)16/h2-9H,1H3,(H,17,19)
InChIKeyANDTZADCNVKATF-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.72
Rot. Bonds4

About N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 51234083) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID51234083
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC NameN-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2S/c1-9(21-13-4-2-3-7-18(13)20)14(19)17-12-8-10(15)5-6-11(12)16/h2-9H,1H3,(H,17,19)
InChIKeyANDTZADCNVKATF-UHFFFAOYSA-N
XLogP2.72
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.72
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

(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2R)-2-(2,5-difluorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 8870293
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
(2R)-N-(2,5-difluorophenyl)-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 94157785
2-(4-bromophenyl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46619918
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 51234083) is N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is ANDTZADCNVKATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-9(21-13-4-2-3-7-18(13)20)14(19)17-12-8-10(15)5-6-11(12)16/h2-9H,1H3,(H,17,19).
What are the key properties of N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 310.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 51234083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).