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

C17H20F2N2O5S — CID 66802664

IUPAC(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNC(=O)C3)C2=O)cc1F
InChIInChI=1S/C17H20F2N2O5S/c1-27(24,25)15-9-11(18)14(8-12(15)19)26-13-3-2-6-21(17(13)23)10-4-5-20-16(22)7-10/h8-10,13H,2-7H2,1H3,(H,20,22)/t10?,13-/m0/s1
InChIKeyZWVUCYSKFCVRLP-HQVZTVAUSA-N
MW402.42 g/mol
LogP1.02
Rot. Bonds4

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

(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one (PubChem CID 66802664) has the molecular formula C17H20F2N2O5S and a molecular weight of 402.42 g/mol. Its IUPAC name is (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one
PubChem CID66802664
Molecular FormulaC17H20F2N2O5S
Molecular Weight402.42 g/mol
Exact Mass402.11
IUPAC Name(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNC(=O)C3)C2=O)cc1F
InChIInChI=1S/C17H20F2N2O5S/c1-27(24,25)15-9-11(18)14(8-12(15)19)26-13-3-2-6-21(17(13)23)10-4-5-20-16(22)7-10/h8-10,13H,2-7H2,1H3,(H,20,22)/t10?,13-/m0/s1
InChIKeyZWVUCYSKFCVRLP-HQVZTVAUSA-N
XLogP1.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.02
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-(2-oxopiperidin-4-yl)piperidin-2-one?
The IUPAC name of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one (CID 66802664) is (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one is CS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCNC(=O)C3)C2=O)cc1F.
What is the InChIKey of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one?
The InChIKey is ZWVUCYSKFCVRLP-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H20F2N2O5S/c1-27(24,25)15-9-11(18)14(8-12(15)19)26-13-3-2-6-21(17(13)23)10-4-5-20-16(22)7-10/h8-10,13H,2-7H2,1H3,(H,20,22)/t10?,13-/m0/s1.
What are the key properties of (3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one?
(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one has a molecular weight of 402.42 g/mol, XLogP of 1.02, 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-(2-oxopiperidin-4-yl)piperidin-2-one is sourced from PubChem (CID 66802664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).