1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

C23H33ClF2N2O3S — CID 58561669

IUPAC1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cccc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H33ClF2N2O3S/c1-3-17-32(30,31)28-15-13-27(14-16-28)22(9-11-23(25,26)12-10-22)8-7-20(29)21-18(2)5-4-6-19(21)24/h4-6H,3,7-17H2,1-2H3
InChIKeyZFADMPWZWNAFGZ-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.92
Rot. Bonds8

About 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (PubChem CID 58561669) has the molecular formula C23H33ClF2N2O3S and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
PubChem CID58561669
Molecular FormulaC23H33ClF2N2O3S
Molecular Weight491.04 g/mol
Exact Mass490.19
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cccc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H33ClF2N2O3S/c1-3-17-32(30,31)28-15-13-27(14-16-28)22(9-11-23(25,26)12-10-22)8-7-20(29)21-18(2)5-4-6-19(21)24/h4-6H,3,7-17H2,1-2H3
InChIKeyZFADMPWZWNAFGZ-UHFFFAOYSA-N
XLogP4.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 58561946
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
CID 158588537
1-(2,6-difluorophenyl)-3-[3-(4-propylsulfonylpiperazin-1-yl)-3-bicyclo[3.1.0]hexanyl]propan-1-one
CID 58561928
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (CID 58561669) is 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(C)cccc3Cl)CCC(F)(F)CC2)CC1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The InChIKey is ZFADMPWZWNAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClF2N2O3S/c1-3-17-32(30,31)28-15-13-27(14-16-28)22(9-11-23(25,26)12-10-22)8-7-20(29)21-18(2)5-4-6-19(21)24/h4-6H,3,7-17H2,1-2H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one has a molecular weight of 491.04 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 58561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).