1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one

C21H23F2NO2S — CID 155231665

IUPAC1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO2S/c1-2-21(25)24-11-9-15(10-12-24)14-27(26)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyUTFNIYUHEROJHF-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one

1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one (PubChem CID 155231665) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one
PubChem CID155231665
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO2S/c1-2-21(25)24-11-9-15(10-12-24)14-27(26)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyUTFNIYUHEROJHF-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one (CID 155231665) is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one?
The InChIKey is UTFNIYUHEROJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c1-2-21(25)24-11-9-15(10-12-24)14-27(26)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one?
1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one has a molecular weight of 391.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155231665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).