2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate

C21H30F4N2O7S2 — CID 58122727

IUPAC2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C21H30F4N2O7S2/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/h14-16,26H,1-13H2
InChIKeySPWUXRDAXAFVNK-UHFFFAOYSA-N
MW562.60 g/mol
LogP2.58
Rot. Bonds9

About 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate

2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate (PubChem CID 58122727) has the molecular formula C21H30F4N2O7S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
PubChem CID58122727
Molecular FormulaC21H30F4N2O7S2
Molecular Weight562.60 g/mol
Exact Mass562.14
IUPAC Name2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C21H30F4N2O7S2/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/h14-16,26H,1-13H2
InChIKeySPWUXRDAXAFVNK-UHFFFAOYSA-N
XLogP2.58
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate (CID 58122727) is 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate is O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The InChIKey is SPWUXRDAXAFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O7S2/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/h14-16,26H,1-13H2.
What are the key properties of 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate has a molecular weight of 562.60 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate is sourced from PubChem (CID 58122727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).