1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

C23H36N2O3S — CID 58561681

IUPAC1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C)c3)CCCCC2)CC1
InChIInChI=1S/C23H36N2O3S/c1-3-18-29(27,28)25-16-14-24(15-17-25)23(11-5-4-6-12-23)13-10-22(26)21-9-7-8-20(2)19-21/h7-9,19H,3-6,10-18H2,1-2H3
InChIKeyCPWFBCAKPXIGKX-UHFFFAOYSA-N
MW420.62 g/mol
LogP4.02
Rot. Bonds8

About 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (PubChem CID 58561681) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
PubChem CID58561681
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C)c3)CCCCC2)CC1
InChIInChI=1S/C23H36N2O3S/c1-3-18-29(27,28)25-16-14-24(15-17-25)23(11-5-4-6-12-23)13-10-22(26)21-9-7-8-20(2)19-21/h7-9,19H,3-6,10-18H2,1-2H3
InChIKeyCPWFBCAKPXIGKX-UHFFFAOYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
1-(2,6-difluorophenyl)-3-[3-(4-propylsulfonylpiperazin-1-yl)-3-bicyclo[3.1.0]hexanyl]propan-1-one
CID 58561928
2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (CID 58561681) is 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C)c3)CCCCC2)CC1.
What is the InChIKey of 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The InChIKey is CPWFBCAKPXIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-3-18-29(27,28)25-16-14-24(15-17-25)23(11-5-4-6-12-23)13-10-22(26)21-9-7-8-20(2)19-21/h7-9,19H,3-6,10-18H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one has a molecular weight of 420.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 58561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).