4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H25FN2O5S — CID 4841380

IUPAC4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-17(26)18-4-8-20(9-5-18)30-16-2-3-22(27)24-12-14-25(15-13-24)31(28,29)21-10-6-19(23)7-11-21/h4-11H,2-3,12-16H2,1H3
InChIKeyBIABIPPBCLOLIB-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.72
Rot. Bonds8

About 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 4841380) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID4841380
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-17(26)18-4-8-20(9-5-18)30-16-2-3-22(27)24-12-14-25(15-13-24)31(28,29)21-10-6-19(23)7-11-21/h4-11H,2-3,12-16H2,1H3
InChIKeyBIABIPPBCLOLIB-UHFFFAOYSA-N
XLogP2.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.72
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-(4-acetylphenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
CID 55757653
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 4841380) is 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is BIABIPPBCLOLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-17(26)18-4-8-20(9-5-18)30-16-2-3-22(27)24-12-14-25(15-13-24)31(28,29)21-10-6-19(23)7-11-21/h4-11H,2-3,12-16H2,1H3.
What are the key properties of 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 448.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4841380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).