(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one

C17H22F2N2O4S — CID 66802663

IUPAC(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C17H22F2N2O4S/c1-26(23,24)16-10-12(18)15(9-13(16)19)25-14-3-2-8-21(17(14)22)11-4-6-20-7-5-11/h9-11,14,20H,2-8H2,1H3/t14-/m0/s1
InChIKeyRGMWWERHJZUGTE-AWEZNQCLSA-N
MW388.44 g/mol
LogP1.49
Rot. Bonds4

About (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one

(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one (PubChem CID 66802663) has the molecular formula C17H22F2N2O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one
PubChem CID66802663
Molecular FormulaC17H22F2N2O4S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C17H22F2N2O4S/c1-26(23,24)16-10-12(18)15(9-13(16)19)25-14-3-2-8-21(17(14)22)11-4-6-20-7-5-11/h9-11,14,20H,2-8H2,1H3/t14-/m0/s1
InChIKeyRGMWWERHJZUGTE-AWEZNQCLSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one?
The IUPAC name of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one (CID 66802663) is (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one.
What is the SMILES notation for (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one?
The canonical SMILES for (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one is CS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNCC3)C2=O)cc1F.
What is the InChIKey of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one?
The InChIKey is RGMWWERHJZUGTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F2N2O4S/c1-26(23,24)16-10-12(18)15(9-13(16)19)25-14-3-2-8-21(17(14)22)11-4-6-20-7-5-11/h9-11,14,20H,2-8H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one?
(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one has a molecular weight of 388.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpiperidin-2-one is sourced from PubChem (CID 66802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).