1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one

C23H27F3N2O6S — CID 26918029

IUPAC1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O6S/c1-2-22(30)17-3-5-19(6-4-17)33-16-18(29)15-27-11-13-28(14-12-27)35(31,32)21-9-7-20(8-10-21)34-23(24,25)26/h3-10,18,29H,2,11-16H2,1H3/t18-/m0/s1
InChIKeyMXIIRMDJYJCLTG-SFHVURJKSA-N
MW516.54 g/mol
LogP2.92
Rot. Bonds10

About 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one

1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one (PubChem CID 26918029) has the molecular formula C23H27F3N2O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
PubChem CID26918029
Molecular FormulaC23H27F3N2O6S
Molecular Weight516.54 g/mol
Exact Mass516.15
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O6S/c1-2-22(30)17-3-5-19(6-4-17)33-16-18(29)15-27-11-13-28(14-12-27)35(31,32)21-9-7-20(8-10-21)34-23(24,25)26/h3-10,18,29H,2,11-16H2,1H3/t18-/m0/s1
InChIKeyMXIIRMDJYJCLTG-SFHVURJKSA-N
XLogP2.92
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 2236078
1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 24613914
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-[4-[(2S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 31115503
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one (CID 26918029) is 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one?
The InChIKey is MXIIRMDJYJCLTG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3N2O6S/c1-2-22(30)17-3-5-19(6-4-17)33-16-18(29)15-27-11-13-28(14-12-27)35(31,32)21-9-7-20(8-10-21)34-23(24,25)26/h3-10,18,29H,2,11-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one?
1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one has a molecular weight of 516.54 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 26918029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).