N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide

C20H30F4N2O6S2 — CID 123927607

IUPACN-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide
SMILESO=C(N1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)C(F)(F)C(O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30F4N2O6S2/c21-19(22,17(28)32-12-18-9-13-6-14(10-18)8-15(7-13)11-18)33(29)25-34(30,31)20(23,24)16(27)26-4-2-1-3-5-26/h13-15,17,25,28H,1-12H2
InChIKeyLRWULUSUGWXMOW-UHFFFAOYSA-N
MW534.59 g/mol
LogP2.32
Rot. Bonds9

About N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide

N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide (PubChem CID 123927607) has the molecular formula C20H30F4N2O6S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide
PubChem CID123927607
Molecular FormulaC20H30F4N2O6S2
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC NameN-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide
SMILESO=C(N1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)C(F)(F)C(O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30F4N2O6S2/c21-19(22,17(28)32-12-18-9-13-6-14(10-18)8-15(7-13)11-18)33(29)25-34(30,31)20(23,24)16(27)26-4-2-1-3-5-26/h13-15,17,25,28H,1-12H2
InChIKeyLRWULUSUGWXMOW-UHFFFAOYSA-N
XLogP2.32
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide?
The IUPAC name of N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide (CID 123927607) is N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide.
What is the SMILES notation for N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide?
The canonical SMILES for N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide is O=C(N1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)C(F)(F)C(O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide?
The InChIKey is LRWULUSUGWXMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4N2O6S2/c21-19(22,17(28)32-12-18-9-13-6-14(10-18)8-15(7-13)11-18)33(29)25-34(30,31)20(23,24)16(27)26-4-2-1-3-5-26/h13-15,17,25,28H,1-12H2.
What are the key properties of N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide?
N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide has a molecular weight of 534.59 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylmethoxy)-1,1-difluoro-2-hydroxyethyl]sulfinyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 123927607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).