1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

C20H21F2NO3S — CID 155212346

IUPAC1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-14(24)23-10-8-15(9-11-23)13-27(25,26)18-5-2-16(3-6-18)19-12-17(21)4-7-20(19)22/h2-7,12,15H,8-11,13H2,1H3
InChIKeyOTBFOTPZYYRRHM-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (PubChem CID 155212346) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
PubChem CID155212346
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-14(24)23-10-8-15(9-11-23)13-27(25,26)18-5-2-16(3-6-18)19-12-17(21)4-7-20(19)22/h2-7,12,15H,8-11,13H2,1H3
InChIKeyOTBFOTPZYYRRHM-UHFFFAOYSA-N
XLogP3.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (CID 155212346) is 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The InChIKey is OTBFOTPZYYRRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-14(24)23-10-8-15(9-11-23)13-27(25,26)18-5-2-16(3-6-18)19-12-17(21)4-7-20(19)22/h2-7,12,15H,8-11,13H2,1H3.
What are the key properties of 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone has a molecular weight of 393.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,5-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155212346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).