1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

C21H25FN2O5S — CID 24687869

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-3-6-21(25)23-11-13-24(14-12-23)30(26,27)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyVXGIIYHGYMCIHA-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.53
Rot. Bonds8

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (PubChem CID 24687869) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
PubChem CID24687869
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-3-6-21(25)23-11-13-24(14-12-23)30(26,27)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyVXGIIYHGYMCIHA-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.53
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-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
4-(4-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4841380
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (CID 24687869) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The InChIKey is VXGIIYHGYMCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-3-6-21(25)23-11-13-24(14-12-23)30(26,27)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one has a molecular weight of 436.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 24687869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).