(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

C16H21FN2O2S — CID 133127933

IUPAC(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCS(=O)(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C16H21FN2O2S/c1-22(20,21)19-10-14(11-2-4-13(17)5-3-11)16-15(19)12-6-8-18(16)9-7-12/h2-5,12,14-16H,6-10H2,1H3/t14-,15+,16+/m1/s1
InChIKeyCEYBQWJKJUEZHE-PMPSAXMXSA-N
MW324.42 g/mol
LogP1.65
Rot. Bonds2

About (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133127933) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133127933
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCS(=O)(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C16H21FN2O2S/c1-22(20,21)19-10-14(11-2-4-13(17)5-3-11)16-15(19)12-6-8-18(16)9-7-12/h2-5,12,14-16H,6-10H2,1H3/t14-,15+,16+/m1/s1
InChIKeyCEYBQWJKJUEZHE-PMPSAXMXSA-N
XLogP1.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133127933) is (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CS(=O)(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is CEYBQWJKJUEZHE-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-22(20,21)19-10-14(11-2-4-13(17)5-3-11)16-15(19)12-6-8-18(16)9-7-12/h2-5,12,14-16H,6-10H2,1H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 324.42 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133127933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).