1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

C20H21F2NO3S — CID 155231664

IUPAC1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-14(24)23-11-9-15(10-12-23)13-27(25,26)17-7-5-16(6-8-17)18-3-2-4-19(21)20(18)22/h2-8,15H,9-13H2,1H3
InChIKeyKRALAZHQLGNVON-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (PubChem CID 155231664) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
PubChem CID155231664
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-14(24)23-11-9-15(10-12-23)13-27(25,26)17-7-5-16(6-8-17)18-3-2-4-19(21)20(18)22/h2-8,15H,9-13H2,1H3
InChIKeyKRALAZHQLGNVON-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-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (CID 155231664) is 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The InChIKey is KRALAZHQLGNVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-14(24)23-11-9-15(10-12-23)13-27(25,26)17-7-5-16(6-8-17)18-3-2-4-19(21)20(18)22/h2-8,15H,9-13H2,1H3.
What are the key properties of 1-[4-[[4-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
1-[4-[[4-(2,3-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-(2,3-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155231664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).