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

C22H30Cl2F2N2O3S — CID 58561671

IUPAC1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C22H30Cl2F2N2O3S/c1-2-15-32(30,31)28-13-11-27(12-14-28)21(7-9-22(25,26)10-8-21)6-5-20(29)18-4-3-17(23)16-19(18)24/h3-4,16H,2,5-15H2,1H3
InChIKeyJTPBVGWSISHJPY-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.26
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (PubChem CID 58561671) has the molecular formula C22H30Cl2F2N2O3S and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
PubChem CID58561671
Molecular FormulaC22H30Cl2F2N2O3S
Molecular Weight511.46 g/mol
Exact Mass510.13
IUPAC Name1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C22H30Cl2F2N2O3S/c1-2-15-32(30,31)28-13-11-27(12-14-28)21(7-9-22(25,26)10-8-21)6-5-20(29)18-4-3-17(23)16-19(18)24/h3-4,16H,2,5-15H2,1H3
InChIKeyJTPBVGWSISHJPY-UHFFFAOYSA-N
XLogP5.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561901
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158146013
2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
CID 89482358
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (CID 58561671) is 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The InChIKey is JTPBVGWSISHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2F2N2O3S/c1-2-15-32(30,31)28-13-11-27(12-14-28)21(7-9-22(25,26)10-8-21)6-5-20(29)18-4-3-17(23)16-19(18)24/h3-4,16H,2,5-15H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one has a molecular weight of 511.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 58561671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).