N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide

C15H15FN2O2S — CID 24558318

IUPACN-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN2O2S/c1-2-13(21-14-5-3-4-10-18(14)20)15(19)17-12-8-6-11(16)7-9-12/h3-10,13H,2H2,1H3,(H,17,19)
InChIKeyYXNNYOYFYPYQCM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.97
Rot. Bonds5

About N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide

N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide (PubChem CID 24558318) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
PubChem CID24558318
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC NameN-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN2O2S/c1-2-13(21-14-5-3-4-10-18(14)20)15(19)17-12-8-6-11(16)7-9-12/h3-10,13H,2H2,1H3,(H,17,19)
InChIKeyYXNNYOYFYPYQCM-UHFFFAOYSA-N
XLogP2.97
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.97
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-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
CID 16958410
2-(2,4-difluorophenyl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 18122585
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25340361
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 18275938
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 8605463
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685361
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The IUPAC name of N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide (CID 24558318) is N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide is CCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
The InChIKey is YXNNYOYFYPYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-2-13(21-14-5-3-4-10-18(14)20)15(19)17-12-8-6-11(16)7-9-12/h3-10,13H,2H2,1H3,(H,17,19).
What are the key properties of N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide?
N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide has a molecular weight of 306.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide is sourced from PubChem (CID 24558318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).