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

C20H23FN2O4S — CID 9114544

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2O4S/c21-17-6-4-9-19(16-17)28(25,26)23-13-11-22(12-14-23)20(24)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2
InChIKeyPNPOQOQJYSPVFO-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.52
Rot. Bonds7

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

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 9114544) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID9114544
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2O4S/c21-17-6-4-9-19(16-17)28(25,26)23-13-11-22(12-14-23)20(24)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2
InChIKeyPNPOQOQJYSPVFO-UHFFFAOYSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one (CID 9114544) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is PNPOQOQJYSPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-17-6-4-9-19(16-17)28(25,26)23-13-11-22(12-14-23)20(24)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 406.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 9114544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).