N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide

C13H16FN3O3S — CID 114627881

IUPACN-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3S/c14-9-1-2-12(17(19)20)11(7-9)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18)
InChIKeyMCZVECQPBBCSGA-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.16
Rot. Bonds5

About N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide

N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114627881) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114627881
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC NameN-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3S/c14-9-1-2-12(17(19)20)11(7-9)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18)
InChIKeyMCZVECQPBBCSGA-UHFFFAOYSA-N
XLogP2.16
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626685
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
N-(2-amino-5-fluorophenyl)-2-(oxan-4-ylsulfanyl)acetamide
CID 62995341
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
N-(3-chloro-2-fluorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626532
N-[(4-fluorophenyl)methyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626456
N-(5-fluoro-2-nitrophenyl)cyclopentanecarboxamide
CID 110461317
2-(azetidin-3-yl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 64615986
N-(5-fluoro-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4781027
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
N-(2-chloro-4,6-difluorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627970

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (CID 114627881) is N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is O=C(CSC1CCNCC1)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is MCZVECQPBBCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c14-9-1-2-12(17(19)20)11(7-9)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18).
What are the key properties of N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 313.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114627881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).