1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

C22H28N2O5S — CID 44786575

IUPAC1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-2-22(26)18-8-10-20(11-9-18)29-17-19(25)16-23-12-14-24(15-13-23)30(27,28)21-6-4-3-5-7-21/h3-11,19,25H,2,12-17H2,1H3
InChIKeyLQBJJFDOKSYENK-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.03
Rot. Bonds9

About 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 44786575) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID44786575
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-2-22(26)18-8-10-20(11-9-18)29-17-19(25)16-23-12-14-24(15-13-23)30(27,28)21-6-4-3-5-7-21/h3-11,19,25H,2,12-17H2,1H3
InChIKeyLQBJJFDOKSYENK-UHFFFAOYSA-N
XLogP2.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
CID 26918029
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-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-[4-[(2S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 31115503
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (CID 44786575) is 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is LQBJJFDOKSYENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-2-22(26)18-8-10-20(11-9-18)29-17-19(25)16-23-12-14-24(15-13-23)30(27,28)21-6-4-3-5-7-21/h3-11,19,25H,2,12-17H2,1H3.
What are the key properties of 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 432.54 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 44786575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).