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

C13H17FN2O4S — CID 82847121

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
SMILESCC1(C)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-13(2)5-7-15(8-6-13)21(19,20)10-3-4-12(16(17)18)11(14)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyWYMNFXSPMXEHLT-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.54
Rot. Bonds3

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

1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine (PubChem CID 82847121) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
PubChem CID82847121
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
SMILESCC1(C)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-13(2)5-7-15(8-6-13)21(19,20)10-3-4-12(16(17)18)11(14)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyWYMNFXSPMXEHLT-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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)sulfonylpiperidin-4-amine
CID 82855183
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103357550
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659665
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine (CID 82847121) is 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine is CC1(C)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine?
The InChIKey is WYMNFXSPMXEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-13(2)5-7-15(8-6-13)21(19,20)10-3-4-12(16(17)18)11(14)9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine?
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine has a molecular weight of 316.35 g/mol, XLogP of 2.54, 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-4,4-dimethylpiperidine is sourced from PubChem (CID 82847121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).