1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine

C13H17FN2O4S — CID 82846610

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-4-3-5-10(2)15(9)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-10H,3-5H2,1-2H3
InChIKeyHSDCCCYACWSFNV-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.69
Rot. Bonds3

About 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine

1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine (PubChem CID 82846610) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
PubChem CID82846610
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-4-3-5-10(2)15(9)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-10H,3-5H2,1-2H3
InChIKeyHSDCCCYACWSFNV-UHFFFAOYSA-N
XLogP2.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 82844867
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 115328626
3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
CID 107417852
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine (CID 82846610) is 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine is CC1CCCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The InChIKey is HSDCCCYACWSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-4-3-5-10(2)15(9)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine has a molecular weight of 316.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine is sourced from PubChem (CID 82846610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).