1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride

C22H33Cl3N2O3S — CID 158388078

IUPAC1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3Cl)CCCCCC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N2O3S.ClH/c1-2-30(28,29)26-16-14-25(15-17-26)22(11-5-3-4-6-12-22)13-10-20(27)21-18(23)8-7-9-19(21)24;/h7-9H,2-6,10-17H2,1H3;1H
InChIKeyDVOBWOVHNQZLJC-UHFFFAOYSA-N
MW511.94 g/mol
LogP5.44
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride

1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride (PubChem CID 158388078) has the molecular formula C22H33Cl3N2O3S and a molecular weight of 511.94 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
PubChem CID158388078
Molecular FormulaC22H33Cl3N2O3S
Molecular Weight511.94 g/mol
Exact Mass510.13
IUPAC Name1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3Cl)CCCCCC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N2O3S.ClH/c1-2-30(28,29)26-16-14-25(15-17-26)22(11-5-3-4-6-12-22)13-10-20(27)21-18(23)8-7-9-19(21)24;/h7-9H,2-6,10-17H2,1H3;1H
InChIKeyDVOBWOVHNQZLJC-UHFFFAOYSA-N
XLogP5.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
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
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
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-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
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-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 58561946

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride (CID 158388078) is 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride is CCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3Cl)CCCCCC2)CC1.Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride?
The InChIKey is DVOBWOVHNQZLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3S.ClH/c1-2-30(28,29)26-16-14-25(15-17-26)22(11-5-3-4-6-12-22)13-10-20(27)21-18(23)8-7-9-19(21)24;/h7-9H,2-6,10-17H2,1H3;1H.
What are the key properties of 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride?
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride has a molecular weight of 511.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).