1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

C22H34ClFN2O3S — CID 158279301

IUPAC1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccccc3F)CCCCC2)CC1.Cl
InChIInChI=1S/C22H33FN2O3S.ClH/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-6-3-7-12-22)13-10-21(26)19-8-4-5-9-20(19)23;/h4-5,8-9H,2-3,6-7,10-18H2,1H3;1H
InChIKeyVUNKYHYQHJAHSG-UHFFFAOYSA-N
MW461.04 g/mol
LogP4.27
Rot. Bonds8

About 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (PubChem CID 158279301) has the molecular formula C22H34ClFN2O3S and a molecular weight of 461.04 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
PubChem CID158279301
Molecular FormulaC22H34ClFN2O3S
Molecular Weight461.04 g/mol
Exact Mass460.20
IUPAC Name1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccccc3F)CCCCC2)CC1.Cl
InChIInChI=1S/C22H33FN2O3S.ClH/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-6-3-7-12-22)13-10-21(26)19-8-4-5-9-20(19)23;/h4-5,8-9H,2-3,6-7,10-18H2,1H3;1H
InChIKeyVUNKYHYQHJAHSG-UHFFFAOYSA-N
XLogP4.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
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-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
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
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (CID 158279301) is 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccccc3F)CCCCC2)CC1.Cl.
What is the InChIKey of 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The InChIKey is VUNKYHYQHJAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3S.ClH/c1-2-18-29(27,28)25-16-14-24(15-17-25)22(11-6-3-7-12-22)13-10-21(26)19-8-4-5-9-20(19)23;/h4-5,8-9H,2-3,6-7,10-18H2,1H3;1H.
What are the key properties of 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride has a molecular weight of 461.04 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158279301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).