3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one

C24H36F2N2O3S — CID 58561946

IUPAC3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1
InChIInChI=1S/C24H36F2N2O3S/c1-5-32(30,31)28-14-12-27(13-15-28)23(8-10-24(25,26)11-9-23)7-6-21(29)22-19(3)16-18(2)17-20(22)4/h16-17H,5-15H2,1-4H3
InChIKeyHUDIYDGRQBRSMI-UHFFFAOYSA-N
MW470.63 g/mol
LogP4.49
Rot. Bonds7

About 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one

3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one (PubChem CID 58561946) has the molecular formula C24H36F2N2O3S and a molecular weight of 470.63 g/mol. Its IUPAC name is 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
PubChem CID58561946
Molecular FormulaC24H36F2N2O3S
Molecular Weight470.63 g/mol
Exact Mass470.24
IUPAC Name3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1
InChIInChI=1S/C24H36F2N2O3S/c1-5-32(30,31)28-14-12-27(13-15-28)23(8-10-24(25,26)11-9-23)7-6-21(29)22-19(3)16-18(2)17-20(22)4/h16-17H,5-15H2,1-4H3
InChIKeyHUDIYDGRQBRSMI-UHFFFAOYSA-N
XLogP4.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one (CID 58561946) is 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one is CCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The InChIKey is HUDIYDGRQBRSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O3S/c1-5-32(30,31)28-14-12-27(13-15-28)23(8-10-24(25,26)11-9-23)7-6-21(29)22-19(3)16-18(2)17-20(22)4/h16-17H,5-15H2,1-4H3.
What are the key properties of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one has a molecular weight of 470.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 58561946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).