1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C22H25FN2O5S — CID 4850023

IUPAC1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-30-19-8-6-17(7-9-19)21(26)10-11-22(27)24-12-14-25(15-13-24)31(28,29)20-5-3-4-18(23)16-20/h3-9,16H,2,10-15H2,1H3
InChIKeyTXZAYDONMBHZKO-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.72
Rot. Bonds8

About 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 4850023) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID4850023
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-30-19-8-6-17(7-9-19)21(26)10-11-22(27)24-12-14-25(15-13-24)31(28,29)20-5-3-4-18(23)16-20/h3-9,16H,2,10-15H2,1H3
InChIKeyTXZAYDONMBHZKO-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

Analyze 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 4850023) is 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is TXZAYDONMBHZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-2-30-19-8-6-17(7-9-19)21(26)10-11-22(27)24-12-14-25(15-13-24)31(28,29)20-5-3-4-18(23)16-20/h3-9,16H,2,10-15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione 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 1-(4-ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 4850023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).