1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride

C22H29ClF2N4O4S — CID 161199701

IUPAC1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)N2CCN(C3(CCC(=O)c4c(F)cccc4F)CCCOC3)CC2)c1
InChIInChI=1S/C22H28F2N4O4S.ClH/c1-26-14-20(25-16-26)33(30,31)28-11-9-27(10-12-28)22(7-3-13-32-15-22)8-6-19(29)21-17(23)4-2-5-18(21)24;/h2,4-5,14,16H,3,6-13,15H2,1H3;1H
InChIKeyGJOGDJZAHCUUMK-UHFFFAOYSA-N
MW519.01 g/mol
LogP2.64
Rot. Bonds7

About 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride

1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride (PubChem CID 161199701) has the molecular formula C22H29ClF2N4O4S and a molecular weight of 519.01 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
PubChem CID161199701
Molecular FormulaC22H29ClF2N4O4S
Molecular Weight519.01 g/mol
Exact Mass518.16
IUPAC Name1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)N2CCN(C3(CCC(=O)c4c(F)cccc4F)CCCOC3)CC2)c1
InChIInChI=1S/C22H28F2N4O4S.ClH/c1-26-14-20(25-16-26)33(30,31)28-11-9-27(10-12-28)22(7-3-13-32-15-22)8-6-19(29)21-17(23)4-2-5-18(21)24;/h2,4-5,14,16H,3,6-13,15H2,1H3;1H
InChIKeyGJOGDJZAHCUUMK-UHFFFAOYSA-N
XLogP2.64
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
CID 160670109
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 159691787
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 161279249
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
1-(2,6-difluorophenyl)-3-[3-(4-propylsulfonylpiperazin-1-yl)-3-bicyclo[3.1.0]hexanyl]propan-1-one
CID 58561928
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride (CID 161199701) is 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride is Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CCC(=O)c4c(F)cccc4F)CCCOC3)CC2)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride?
The InChIKey is GJOGDJZAHCUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O4S.ClH/c1-26-14-20(25-16-26)33(30,31)28-11-9-27(10-12-28)22(7-3-13-32-15-22)8-6-19(29)21-17(23)4-2-5-18(21)24;/h2,4-5,14,16H,3,6-13,15H2,1H3;1H.
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride?
1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride has a molecular weight of 519.01 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 161199701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).