[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide

C12H16FN3O4S — CID 56805189

IUPAC[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16FN3O4S/c13-10-1-2-11(12(7-10)16(17)18)15-5-3-9(4-6-15)8-21(14,19)20/h1-2,7,9H,3-6,8H2,(H2,14,19,20)
InChIKeyJUJKABUYJOZERS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.24
Rot. Bonds4

About [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide

[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide (PubChem CID 56805189) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide
PubChem CID56805189
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16FN3O4S/c13-10-1-2-11(12(7-10)16(17)18)15-5-3-9(4-6-15)8-21(14,19)20/h1-2,7,9H,3-6,8H2,(H2,14,19,20)
InChIKeyJUJKABUYJOZERS-UHFFFAOYSA-N
XLogP1.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-fluoro-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 75398503
3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide (CID 56805189) is [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide is NS(=O)(=O)CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is JUJKABUYJOZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-1-2-11(12(7-10)16(17)18)15-5-3-9(4-6-15)8-21(14,19)20/h1-2,7,9H,3-6,8H2,(H2,14,19,20).
What are the key properties of [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide?
[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 56805189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).