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

C17H22F2N2O2S — CID 72939892

IUPAC(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-15(12-7-13(18)9-14(19)8-12)17-16(21)11-3-5-20(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1
InChIKeyBRAROPMCIYHKFO-BRWVUGGUSA-N
MW356.44 g/mol
LogP2.18
Rot. Bonds3

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

(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72939892) has the molecular formula C17H22F2N2O2S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72939892
Molecular FormulaC17H22F2N2O2S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-15(12-7-13(18)9-14(19)8-12)17-16(21)11-3-5-20(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1
InChIKeyBRAROPMCIYHKFO-BRWVUGGUSA-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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Related Compounds

(2R,3R,6R)-3-(2,3-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72888709
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
(2S,3S,6S)-3-(4-fluorophenyl)-5-methylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127933
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154893071
1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
CID 133120893
3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
CID 133124147
2-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 72900922
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methoxyethoxy)ethanone
CID 72856757
(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133120063

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72939892) is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CCS(=O)(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is BRAROPMCIYHKFO-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-15(12-7-13(18)9-14(19)8-12)17-16(21)11-3-5-20(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-3-(3,5-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,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72939892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).