1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

C22H33Cl3N2O3S — CID 158973463

IUPAC1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cc(Cl)ccc3Cl)CCCCC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N2O3S.ClH/c1-2-16-30(28,29)26-14-12-25(13-15-26)22(9-4-3-5-10-22)11-8-21(27)19-17-18(23)6-7-20(19)24;/h6-7,17H,2-5,8-16H2,1H3;1H
InChIKeyVVBZBZYIGXIUFN-UHFFFAOYSA-N
MW511.94 g/mol
LogP5.44
Rot. Bonds8

About 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (PubChem CID 158973463) has the molecular formula C22H33Cl3N2O3S and a molecular weight of 511.94 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
PubChem CID158973463
Molecular FormulaC22H33Cl3N2O3S
Molecular Weight511.94 g/mol
Exact Mass510.13
IUPAC Name1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cc(Cl)ccc3Cl)CCCCC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N2O3S.ClH/c1-2-16-30(28,29)26-14-12-25(13-15-26)22(9-4-3-5-10-22)11-8-21(27)19-17-18(23)6-7-20(19)24;/h6-7,17H,2-5,8-16H2,1H3;1H
InChIKeyVVBZBZYIGXIUFN-UHFFFAOYSA-N
XLogP5.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
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
1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
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-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (CID 158973463) is 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cc(Cl)ccc3Cl)CCCCC2)CC1.Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The InChIKey is VVBZBZYIGXIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3S.ClH/c1-2-16-30(28,29)26-14-12-25(13-15-26)22(9-4-3-5-10-22)11-8-21(27)19-17-18(23)6-7-20(19)24;/h6-7,17H,2-5,8-16H2,1H3;1H.
What are the key properties of 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride has a molecular weight of 511.94 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158973463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).