4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one

C22H25F3N2O5S — CID 4877218

IUPAC4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25F3N2O5S/c1-31-17-8-10-18(11-9-17)32-16-4-7-21(28)26-12-14-27(15-13-26)33(29,30)20-6-3-2-5-19(20)22(23,24)25/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyWLBALRADSVWRCL-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.41
Rot. Bonds8

About 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one

4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 4877218) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
PubChem CID4877218
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25F3N2O5S/c1-31-17-8-10-18(11-9-17)32-16-4-7-21(28)26-12-14-27(15-13-26)33(29,30)20-6-3-2-5-19(20)22(23,24)25/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyWLBALRADSVWRCL-UHFFFAOYSA-N
XLogP3.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 16233041
1-[2-(4-Methoxyphenoxy)ethyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 16284611
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
2-[4-[4-(4-Ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 4848361
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 9114544
3-(4-Ethoxyphenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24819920
3-(4-Ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24980735

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one (CID 4877218) is 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one is COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is WLBALRADSVWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-31-17-8-10-18(11-9-17)32-16-4-7-21(28)26-12-14-27(15-13-26)33(29,30)20-6-3-2-5-19(20)22(23,24)25/h2-3,5-6,8-11H,4,7,12-16H2,1H3.
What are the key properties of 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 486.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4877218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).