1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

C21H24F2N2O5S — CID 4282416

IUPAC1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C21H24F2N2O5S/c1-15(26)16-4-2-5-18(12-16)30-14-17(27)13-24-8-10-25(11-9-24)31(28,29)21-19(22)6-3-7-20(21)23/h2-7,12,17,27H,8-11,13-14H2,1H3
InChIKeyCLAOWHVCHDPVEZ-UHFFFAOYSA-N
MW454.50 g/mol
LogP1.91
Rot. Bonds8

About 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 4282416) has the molecular formula C21H24F2N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID4282416
Molecular FormulaC21H24F2N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Name1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C21H24F2N2O5S/c1-15(26)16-4-2-5-18(12-16)30-14-17(27)13-24-8-10-25(11-9-24)31(28,29)21-19(22)6-3-7-20(21)23/h2-7,12,17,27H,8-11,13-14H2,1H3
InChIKeyCLAOWHVCHDPVEZ-UHFFFAOYSA-N
XLogP1.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
(2R)-1-(3-bromophenoxy)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 6359094
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(1S)-1-cyclopropyl-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039287
1-[3-(3-acetylphenoxy)-2-hydroxypropyl]-N-cyclopropylpyrrolidine-3-sulfonamide
CID 71911072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 4282416) is 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1.
What is the InChIKey of 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is CLAOWHVCHDPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5S/c1-15(26)16-4-2-5-18(12-16)30-14-17(27)13-24-8-10-25(11-9-24)31(28,29)21-19(22)6-3-7-20(21)23/h2-7,12,17,27H,8-11,13-14H2,1H3.
What are the key properties of 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 454.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 4282416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).