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

C24H37ClF2N2O3S — CID 158588537

IUPAC3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C24H36F2N2O3S.ClH/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;1H
InChIKeyAPLINFHCMKJHIB-UHFFFAOYSA-N
MW507.09 g/mol
LogP4.91
Rot. Bonds7

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

3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride (PubChem CID 158588537) has the molecular formula C24H37ClF2N2O3S and a molecular weight of 507.09 g/mol. Its IUPAC name is 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
PubChem CID158588537
Molecular FormulaC24H37ClF2N2O3S
Molecular Weight507.09 g/mol
Exact Mass506.22
IUPAC Name3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C24H36F2N2O3S.ClH/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;1H
InChIKeyAPLINFHCMKJHIB-UHFFFAOYSA-N
XLogP4.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.91
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;hydrochloride?
The IUPAC name of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride (CID 158588537) is 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride is CCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cc(C)cc3C)CCC(F)(F)CC2)CC1.Cl.
What is the InChIKey of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride?
The InChIKey is APLINFHCMKJHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O3S.ClH/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;1H.
What are the key properties of 3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride?
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride has a molecular weight of 507.09 g/mol, XLogP of 4.91, 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;hydrochloride is sourced from PubChem (CID 158588537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).