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

C21H29F4N2O7S2- — CID 58122726

IUPAC[2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C21H29F4N2O7S2/c22-20(23,17(28)27-5-2-1-3-6-27)35(30,31)26-36(32,33)21(24,25)18(29)34-7-4-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,1-13H2/q-1
InChIKeyVLIUCYRNIICNLV-UHFFFAOYSA-N
MW561.60 g/mol
LogP3.37
Rot. Bonds9

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

[2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide (PubChem CID 58122726) has the molecular formula C21H29F4N2O7S2- and a molecular weight of 561.60 g/mol. Its IUPAC name is [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide.

Molecular Properties

Compound Name[2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
PubChem CID58122726
Molecular FormulaC21H29F4N2O7S2-
Molecular Weight561.60 g/mol
Exact Mass561.14
IUPAC Name[2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C21H29F4N2O7S2/c22-20(23,17(28)27-5-2-1-3-6-27)35(30,31)26-36(32,33)21(24,25)18(29)34-7-4-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,1-13H2/q-1
InChIKeyVLIUCYRNIICNLV-UHFFFAOYSA-N
XLogP3.37
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The IUPAC name of [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide (CID 58122726) is [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide.
What is the SMILES notation for [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The canonical SMILES for [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide is O=C(OCCC12CC3CC(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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
The InChIKey is VLIUCYRNIICNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4N2O7S2/c22-20(23,17(28)27-5-2-1-3-6-27)35(30,31)26-36(32,33)21(24,25)18(29)34-7-4-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-16H,1-13H2/q-1.
What are the key properties of [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide?
[2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide has a molecular weight of 561.60 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylazanide is sourced from PubChem (CID 58122726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).