(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol

C13H17F2NO3S — CID 97239680

IUPAC(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H17F2NO3S/c1-9(17)10-3-2-4-16(8-10)20(18,19)13-6-11(14)5-12(15)7-13/h5-7,9-10,17H,2-4,8H2,1H3/t9-,10-/m0/s1
InChIKeyAGEVPSSSWXEJFS-UWVGGRQHSA-N
MW305.35 g/mol
LogP1.75
Rot. Bonds3

About (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol

(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol (PubChem CID 97239680) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
PubChem CID97239680
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H17F2NO3S/c1-9(17)10-3-2-4-16(8-10)20(18,19)13-6-11(14)5-12(15)7-13/h5-7,9-10,17H,2-4,8H2,1H3/t9-,10-/m0/s1
InChIKeyAGEVPSSSWXEJFS-UWVGGRQHSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(3R)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 97239679
3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
CID 138006425
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
(3R)-1-(3,5-difluorophenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95275233
[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119968867
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 112626701
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 103990791
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
1-[1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627588

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol (CID 97239680) is (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol is C[C@H](O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1.
What is the InChIKey of (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol?
The InChIKey is AGEVPSSSWXEJFS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(17)10-3-2-4-16(8-10)20(18,19)13-6-11(14)5-12(15)7-13/h5-7,9-10,17H,2-4,8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol?
(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol has a molecular weight of 305.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol is sourced from PubChem (CID 97239680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).