(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

C17H22F2N2O2S — CID 72888709

IUPAC(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-13(12-4-3-5-14(18)15(12)19)17-16(21)11-6-8-20(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3/t13-,16+,17+/m0/s1
InChIKeyDPOCCTHFRACCGM-IAOVAPTHSA-N
MW356.44 g/mol
LogP2.18
Rot. Bonds3

About (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72888709) has the molecular formula C17H22F2N2O2S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72888709
Molecular FormulaC17H22F2N2O2S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-13(12-4-3-5-14(18)15(12)19)17-16(21)11-6-8-20(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3/t13-,16+,17+/m0/s1
InChIKeyDPOCCTHFRACCGM-IAOVAPTHSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72888709) is (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CCS(=O)(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is DPOCCTHFRACCGM-IAOVAPTHSA-N. The full InChI is InChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-13(12-4-3-5-14(18)15(12)19)17-16(21)11-6-8-20(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3/t13-,16+,17+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 356.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72888709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).