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

C20H28F4N2O7S2 — CID 58100567

IUPAC1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C20H28F4N2O7S2/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/h13-15,25H,1-12H2
InChIKeyUFBUBXNLHWZGPF-UHFFFAOYSA-N
MW548.58 g/mol
LogP2.19
Rot. Bonds8

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

1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate (PubChem CID 58100567) has the molecular formula C20H28F4N2O7S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
PubChem CID58100567
Molecular FormulaC20H28F4N2O7S2
Molecular Weight548.58 g/mol
Exact Mass548.13
IUPAC Name1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C20H28F4N2O7S2/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/h13-15,25H,1-12H2
InChIKeyUFBUBXNLHWZGPF-UHFFFAOYSA-N
XLogP2.19
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The IUPAC name of 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate (CID 58100567) is 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate.
What is the SMILES notation for 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The canonical SMILES for 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCCC1.
What is the InChIKey of 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
The InChIKey is UFBUBXNLHWZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2O7S2/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/h13-15,25H,1-12H2.
What are the key properties of 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate?
1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate has a molecular weight of 548.58 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetate is sourced from PubChem (CID 58100567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).