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

C13H17FN2O4S — CID 104967306

IUPAC(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4S/c1-9-5-3-6-10(2)15(9)21(19,20)12-8-4-7-11(14)13(12)16(17)18/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyMUWNSPYQXIQCDI-AOOOYVTPSA-N
MW316.35 g/mol
LogP2.69
Rot. Bonds3

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

(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine (PubChem CID 104967306) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine.

Molecular Properties

Compound Name(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
PubChem CID104967306
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4S/c1-9-5-3-6-10(2)15(9)21(19,20)12-8-4-7-11(14)13(12)16(17)18/h4,7-10H,3,5-6H2,1-2H3/t9-,10+
InChIKeyMUWNSPYQXIQCDI-AOOOYVTPSA-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-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
CID 104968713
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 115993146

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The IUPAC name of (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine (CID 104967306) is (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine.
What is the SMILES notation for (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The canonical SMILES for (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
The InChIKey is MUWNSPYQXIQCDI-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-5-3-6-10(2)15(9)21(19,20)12-8-4-7-11(14)13(12)16(17)18/h4,7-10H,3,5-6H2,1-2H3/t9-,10+.
What are the key properties of (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine?
(2S,6R)-1-(3-fluoro-2-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 (2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine is sourced from PubChem (CID 104967306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).