N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide

C24H31N3O6S — CID 2950409

IUPACN-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-3-24(30)19-4-8-22(9-5-19)33-17-21(29)16-26-12-14-27(15-13-26)34(31,32)23-10-6-20(7-11-23)25-18(2)28/h4-11,21,29H,3,12-17H2,1-2H3,(H,25,28)
InChIKeyPHSPZXDVEAOKPO-UHFFFAOYSA-N
MW489.59 g/mol
LogP1.98
Rot. Bonds10

About N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 2950409) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID2950409
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-3-24(30)19-4-8-22(9-5-19)33-17-21(29)16-26-12-14-27(15-13-26)34(31,32)23-10-6-20(7-11-23)25-18(2)28/h4-11,21,29H,3,12-17H2,1-2H3,(H,25,28)
InChIKeyPHSPZXDVEAOKPO-UHFFFAOYSA-N
XLogP1.98
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
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
1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
CID 26918029
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
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
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 2950409) is N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide is CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is PHSPZXDVEAOKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-3-24(30)19-4-8-22(9-5-19)33-17-21(29)16-26-12-14-27(15-13-26)34(31,32)23-10-6-20(7-11-23)25-18(2)28/h4-11,21,29H,3,12-17H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 489.59 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2950409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).