1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone

C22H28N2O6S — CID 55473085

IUPAC1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-17(25)18-4-3-5-22(14-18)31(27,28)24-12-10-23(11-13-24)15-19(26)16-30-21-8-6-20(29-2)7-9-21/h3-9,14,19,26H,10-13,15-16H2,1-2H3
InChIKeyDVNUPJVZCKGUMY-UHFFFAOYSA-N
MW448.54 g/mol
LogP1.64
Rot. Bonds9

About 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 55473085) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID55473085
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-17(25)18-4-3-5-22(14-18)31(27,28)24-12-10-23(11-13-24)15-19(26)16-30-21-8-6-20(29-2)7-9-21/h3-9,14,19,26H,10-13,15-16H2,1-2H3
InChIKeyDVNUPJVZCKGUMY-UHFFFAOYSA-N
XLogP1.64
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
1-[4-[(2S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 31115503
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 42998367
4-[4-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55473353
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 55473085) is 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone is COc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DVNUPJVZCKGUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-17(25)18-4-3-5-22(14-18)31(27,28)24-12-10-23(11-13-24)15-19(26)16-30-21-8-6-20(29-2)7-9-21/h3-9,14,19,26H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 55473085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).