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

C22H33ClN2O3S — CID 58561826

IUPAC1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C22H33ClN2O3S/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-4-3-5-12-22)13-10-21(26)19-6-8-20(23)9-7-19/h6-9H,2-5,10-18H2,1H3
InChIKeyZLGONRQOJXHEER-UHFFFAOYSA-N
MW441.04 g/mol
LogP4.36
Rot. Bonds8

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

1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (PubChem CID 58561826) has the molecular formula C22H33ClN2O3S and a molecular weight of 441.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
PubChem CID58561826
Molecular FormulaC22H33ClN2O3S
Molecular Weight441.04 g/mol
Exact Mass440.19
IUPAC Name1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C22H33ClN2O3S/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-4-3-5-12-22)13-10-21(26)19-6-8-20(23)9-7-19/h6-9H,2-5,10-18H2,1H3
InChIKeyZLGONRQOJXHEER-UHFFFAOYSA-N
XLogP4.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.04
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (CID 58561826) is 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3)CCCCC2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The InChIKey is ZLGONRQOJXHEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O3S/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-4-3-5-12-22)13-10-21(26)19-6-8-20(23)9-7-19/h6-9H,2-5,10-18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one has a molecular weight of 441.04 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 58561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).