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

C21H24FNO5S — CID 90589610

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H24FNO5S/c1-27-19-8-3-15(13-20(19)28-2)14-21(24)23-11-9-18(10-12-23)29(25,26)17-6-4-16(22)5-7-17/h3-8,13,18H,9-12,14H2,1-2H3
InChIKeyVRGOTWIWEWFQDN-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.85
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone (PubChem CID 90589610) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
PubChem CID90589610
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H24FNO5S/c1-27-19-8-3-15(13-20(19)28-2)14-21(24)23-11-9-18(10-12-23)29(25,26)17-6-4-16(22)5-7-17/h3-8,13,18H,9-12,14H2,1-2H3
InChIKeyVRGOTWIWEWFQDN-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 108567341
2-(3,4-dimethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110639019
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 110091968
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102962225

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone (CID 90589610) is 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone?
The InChIKey is VRGOTWIWEWFQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-27-19-8-3-15(13-20(19)28-2)14-21(24)23-11-9-18(10-12-23)29(25,26)17-6-4-16(22)5-7-17/h3-8,13,18H,9-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone has a molecular weight of 421.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 90589610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).