8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine

C20H28F2N2O4S — CID 168996203

IUPAC8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NCC1CCOCC1)C2
InChIInChI=1S/C20H28F2N2O4S/c21-20(22)28-18-3-5-19(6-4-18)29(25,26)24-16-1-2-17(24)12-15(11-16)23-13-14-7-9-27-10-8-14/h3-6,14-17,20,23H,1-2,7-13H2
InChIKeyQGUBQWAIKUDTCE-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.99
Rot. Bonds7

About 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine

8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 168996203) has the molecular formula C20H28F2N2O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID168996203
Molecular FormulaC20H28F2N2O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NCC1CCOCC1)C2
InChIInChI=1S/C20H28F2N2O4S/c21-20(22)28-18-3-5-19(6-4-18)29(25,26)24-16-1-2-17(24)12-15(11-16)23-13-14-7-9-27-10-8-14/h3-6,14-17,20,23H,1-2,7-13H2
InChIKeyQGUBQWAIKUDTCE-UHFFFAOYSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 168996203) is 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine is O=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NCC1CCOCC1)C2.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is QGUBQWAIKUDTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4S/c21-20(22)28-18-3-5-19(6-4-18)29(25,26)24-16-1-2-17(24)12-15(11-16)23-13-14-7-9-27-10-8-14/h3-6,14-17,20,23H,1-2,7-13H2.
What are the key properties of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 430.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 168996203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).