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

C17H23F2N3O3S — CID 77169657

IUPAC3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)16-10-12(18)15(9-13(16)19)21-14-3-2-8-22(17(14)23)11-4-6-20-7-5-11/h9-11,14,20-21H,2-8H2,1H3
InChIKeyVYBPIKHSBGJZRL-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.52
Rot. Bonds4

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

3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one (PubChem CID 77169657) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
PubChem CID77169657
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)16-10-12(18)15(9-13(16)19)21-14-3-2-8-22(17(14)23)11-4-6-20-7-5-11/h9-11,14,20-21H,2-8H2,1H3
InChIKeyVYBPIKHSBGJZRL-UHFFFAOYSA-N
XLogP1.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one (CID 77169657) is 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one is CS(=O)(=O)c1cc(F)c(NC2CCCN(C3CCNCC3)C2=O)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one?
The InChIKey is VYBPIKHSBGJZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c1-26(24,25)16-10-12(18)15(9-13(16)19)21-14-3-2-8-22(17(14)23)11-4-6-20-7-5-11/h9-11,14,20-21H,2-8H2,1H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one?
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one has a molecular weight of 387.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one is sourced from PubChem (CID 77169657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).