3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

C22H26FNO5S — CID 71808811

IUPAC3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C22H26FNO5S/c1-28-18-7-3-16(21(15-18)29-2)4-10-22(25)24-13-11-20(12-14-24)30(26,27)19-8-5-17(23)6-9-19/h3,5-9,15,20H,4,10-14H2,1-2H3
InChIKeyXFAITLIAPKTCKX-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.24
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 71808811) has the molecular formula C22H26FNO5S and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID71808811
Molecular FormulaC22H26FNO5S
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C22H26FNO5S/c1-28-18-7-3-16(21(15-18)29-2)4-10-22(25)24-13-11-20(12-14-24)30(26,27)19-8-5-17(23)6-9-19/h3,5-9,15,20H,4,10-14H2,1-2H3
InChIKeyXFAITLIAPKTCKX-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 71808811) is 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is XFAITLIAPKTCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5S/c1-28-18-7-3-16(21(15-18)29-2)4-10-22(25)24-13-11-20(12-14-24)30(26,27)19-8-5-17(23)6-9-19/h3,5-9,15,20H,4,10-14H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 435.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 71808811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).