[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

C12H16FN3O4S — CID 56805196

IUPAC[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c13-10-3-4-11(12(6-10)16(17)18)15-5-1-2-9(7-15)8-21(14,19)20/h3-4,6,9H,1-2,5,7-8H2,(H2,14,19,20)
InChIKeyJWOXHGBOEYEIHK-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.24
Rot. Bonds4

About [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (PubChem CID 56805196) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
PubChem CID56805196
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c13-10-3-4-11(12(6-10)16(17)18)15-5-1-2-9(7-15)8-21(14,19)20/h3-4,6,9H,1-2,5,7-8H2,(H2,14,19,20)
InChIKeyJWOXHGBOEYEIHK-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-4-yl]methanesulfonamide
CID 56805189
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 54118542
4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133390598
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (CID 56805196) is [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is JWOXHGBOEYEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-3-4-11(12(6-10)16(17)18)15-5-1-2-9(7-15)8-21(14,19)20/h3-4,6,9H,1-2,5,7-8H2,(H2,14,19,20).
What are the key properties of [1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
[1-(4-fluoro-2-nitrophenyl)piperidin-3-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-3-yl]methanesulfonamide is sourced from PubChem (CID 56805196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).