(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

C21H19F6NO5S2 — CID 44526984

IUPAC(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO5S2/c22-20(23,24)13-4-3-5-16(10-13)35(31,32)28-14-8-9-15(28)12-17(11-14)34(29,30)19-7-2-1-6-18(19)33-21(25,26)27/h1-7,10,14-15,17H,8-9,11-12H2/t14-,15+,17?
InChIKeyMDKZEHVFFUIBNG-FKEKPDDDSA-N
MW543.51 g/mol
LogP4.76
Rot. Bonds5

About (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 44526984) has the molecular formula C21H19F6NO5S2 and a molecular weight of 543.51 g/mol. Its IUPAC name is (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID44526984
Molecular FormulaC21H19F6NO5S2
Molecular Weight543.51 g/mol
Exact Mass543.06
IUPAC Name(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO5S2/c22-20(23,24)13-4-3-5-16(10-13)35(31,32)28-14-8-9-15(28)12-17(11-14)34(29,30)19-7-2-1-6-18(19)33-21(25,26)27/h1-7,10,14-15,17H,8-9,11-12H2/t14-,15+,17?
InChIKeyMDKZEHVFFUIBNG-FKEKPDDDSA-N
XLogP4.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (CID 44526984) is (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1OC(F)(F)F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is MDKZEHVFFUIBNG-FKEKPDDDSA-N. The full InChI is InChI=1S/C21H19F6NO5S2/c22-20(23,24)13-4-3-5-16(10-13)35(31,32)28-14-8-9-15(28)12-17(11-14)34(29,30)19-7-2-1-6-18(19)33-21(25,26)27/h1-7,10,14-15,17H,8-9,11-12H2/t14-,15+,17?.
What are the key properties of (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 543.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(trifluoromethoxy)phenyl]sulfonyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 44526984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).