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

C19H26F2N2O4S — CID 168996164

IUPAC8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NC1CCOCC1)C2
InChIInChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)22-13-7-9-26-10-8-13/h3-6,13-16,19,22H,1-2,7-12H2
InChIKeyLZHKMDDWGOXMPM-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.74
Rot. Bonds6

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

8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 168996164) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID168996164
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NC1CCOCC1)C2
InChIInChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)22-13-7-9-26-10-8-13/h3-6,13-16,19,22H,1-2,7-12H2
InChIKeyLZHKMDDWGOXMPM-UHFFFAOYSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.74
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-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine (CID 168996164) is 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine is O=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NC1CCOCC1)C2.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is LZHKMDDWGOXMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)22-13-7-9-26-10-8-13/h3-6,13-16,19,22H,1-2,7-12H2.
What are the key properties of 8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 416.49 g/mol, XLogP of 2.74, 6 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-yl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 168996164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).