2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one

C22H33F2N3O3S — CID 162652927

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(F)(F)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33F2N3O3S/c1-17(20(28)26-11-9-22(23,24)10-12-26)25-13-15-27(16-14-25)31(29,30)19-7-5-18(6-8-19)21(2,3)4/h5-8,17H,9-16H2,1-4H3
InChIKeyFJGSJSMEBOYFDG-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one (PubChem CID 162652927) has the molecular formula C22H33F2N3O3S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
PubChem CID162652927
Molecular FormulaC22H33F2N3O3S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(F)(F)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33F2N3O3S/c1-17(20(28)26-11-9-22(23,24)10-12-26)25-13-15-27(16-14-25)31(29,30)19-7-5-18(6-8-19)21(2,3)4/h5-8,17H,9-16H2,1-4H3
InChIKeyFJGSJSMEBOYFDG-UHFFFAOYSA-N
XLogP2.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 16380785
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one (CID 162652927) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one is CC(C(=O)N1CCC(F)(F)CC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The InChIKey is FJGSJSMEBOYFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3S/c1-17(20(28)26-11-9-22(23,24)10-12-26)25-13-15-27(16-14-25)31(29,30)19-7-5-18(6-8-19)21(2,3)4/h5-8,17H,9-16H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one has a molecular weight of 457.59 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 162652927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).