[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide

C20H27F4N2O7S2- — CID 58100566

IUPAC[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C20H27F4N2O7S2/c21-19(22,16(27)26-4-2-1-3-5-26)34(29,30)25-35(31,32)20(23,24)17(28)33-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2/q-1
InChIKeyQXBPUUWTXCRZGI-UHFFFAOYSA-N
MW547.57 g/mol
LogP2.98
Rot. Bonds8

About [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide

[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide (PubChem CID 58100566) has the molecular formula C20H27F4N2O7S2- and a molecular weight of 547.57 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
PubChem CID58100566
Molecular FormulaC20H27F4N2O7S2-
Molecular Weight547.57 g/mol
Exact Mass547.12
IUPAC Name[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C20H27F4N2O7S2/c21-19(22,16(27)26-4-2-1-3-5-26)34(29,30)25-35(31,32)20(23,24)17(28)33-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2/q-1
InChIKeyQXBPUUWTXCRZGI-UHFFFAOYSA-N
XLogP2.98
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The IUPAC name of [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide (CID 58100566) is [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide.
What is the SMILES notation for [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The canonical SMILES for [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCCCC1.
What is the InChIKey of [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The InChIKey is QXBPUUWTXCRZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N2O7S2/c21-19(22,16(27)26-4-2-1-3-5-26)34(29,30)25-35(31,32)20(23,24)17(28)33-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,1-12H2/q-1.
What are the key properties of [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide has a molecular weight of 547.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide is sourced from PubChem (CID 58100566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).