(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine

C12H20FN3O2S — CID 177300111

IUPAC(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)C[C@H]1F
InChIInChI=1S/C12H20FN3O2S/c1-9(2)10-4-5-16(6-11(10)13)19(17,18)12-7-15(3)8-14-12/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyFGONGNXCAUORDR-WDEREUQCSA-N
MW289.38 g/mol
LogP1.42
Rot. Bonds3

About (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine

(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine (PubChem CID 177300111) has the molecular formula C12H20FN3O2S and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
PubChem CID177300111
Molecular FormulaC12H20FN3O2S
Molecular Weight289.38 g/mol
Exact Mass289.13
IUPAC Name(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)C[C@H]1F
InChIInChI=1S/C12H20FN3O2S/c1-9(2)10-4-5-16(6-11(10)13)19(17,18)12-7-15(3)8-14-12/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyFGONGNXCAUORDR-WDEREUQCSA-N
XLogP1.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine?
The IUPAC name of (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine (CID 177300111) is (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine.
What is the SMILES notation for (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine?
The canonical SMILES for (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine is CC(C)[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)C[C@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine?
The InChIKey is FGONGNXCAUORDR-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20FN3O2S/c1-9(2)10-4-5-16(6-11(10)13)19(17,18)12-7-15(3)8-14-12/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine?
(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine has a molecular weight of 289.38 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 177300111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).