(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol

C19H20ClF2NO3S — CID 58584526

IUPAC(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol
SMILESC[C@H](O)[C@@H]1CCC[C@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF2NO3S/c1-12(24)18-3-2-4-19(13-9-15(21)11-16(22)10-13)23(18)27(25,26)17-7-5-14(20)6-8-17/h5-12,18-19,24H,2-4H2,1H3/t12-,18-,19+/m0/s1
InChIKeyAXQSNAPMEPITLE-YXKWSERDSA-N
MW415.89 g/mol
LogP4.28
Rot. Bonds4

About (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol

(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol (PubChem CID 58584526) has the molecular formula C19H20ClF2NO3S and a molecular weight of 415.89 g/mol. Its IUPAC name is (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol
PubChem CID58584526
Molecular FormulaC19H20ClF2NO3S
Molecular Weight415.89 g/mol
Exact Mass415.08
IUPAC Name(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol
SMILESC[C@H](O)[C@@H]1CCC[C@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF2NO3S/c1-12(24)18-3-2-4-19(13-9-15(21)11-16(22)10-13)23(18)27(25,26)17-7-5-14(20)6-8-17/h5-12,18-19,24H,2-4H2,1H3/t12-,18-,19+/m0/s1
InChIKeyAXQSNAPMEPITLE-YXKWSERDSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol?
The IUPAC name of (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol (CID 58584526) is (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol?
The canonical SMILES for (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol is C[C@H](O)[C@@H]1CCC[C@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol?
The InChIKey is AXQSNAPMEPITLE-YXKWSERDSA-N. The full InChI is InChI=1S/C19H20ClF2NO3S/c1-12(24)18-3-2-4-19(13-9-15(21)11-16(22)10-13)23(18)27(25,26)17-7-5-14(20)6-8-17/h5-12,18-19,24H,2-4H2,1H3/t12-,18-,19+/m0/s1.
What are the key properties of (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol?
(1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol has a molecular weight of 415.89 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]ethanol is sourced from PubChem (CID 58584526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).