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

C21H25FN2O4S — CID 9369504

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-7-9-19(10-8-17)28-15-3-6-21(25)23-11-13-24(14-12-23)29(26,27)20-5-2-4-18(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyRYNGFFUIZHDHLL-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.83
Rot. Bonds7

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

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (PubChem CID 9369504) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
PubChem CID9369504
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-7-9-19(10-8-17)28-15-3-6-21(25)23-11-13-24(14-12-23)29(26,27)20-5-2-4-18(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyRYNGFFUIZHDHLL-UHFFFAOYSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.83
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-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (CID 9369504) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one is Cc1ccc(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-methylphenoxy)butan-1-one?
The InChIKey is RYNGFFUIZHDHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-17-7-9-19(10-8-17)28-15-3-6-21(25)23-11-13-24(14-12-23)29(26,27)20-5-2-4-18(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-methylphenoxy)butan-1-one?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one has a molecular weight of 420.51 g/mol, XLogP of 2.83, 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-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 9369504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).