1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C18H19FN2O4S2 — CID 2557449

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C18H19FN2O4S2/c19-14-3-1-4-15(13-14)27(24,25)21-10-8-20(9-11-21)18(23)7-6-16(22)17-5-2-12-26-17/h1-5,12-13H,6-11H2
InChIKeyQQUDKBFUTVOUPI-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 2557449) has the molecular formula C18H19FN2O4S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID2557449
Molecular FormulaC18H19FN2O4S2
Molecular Weight410.49 g/mol
Exact Mass410.08
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C18H19FN2O4S2/c19-14-3-1-4-15(13-14)27(24,25)21-10-8-20(9-11-21)18(23)7-6-16(22)17-5-2-12-26-17/h1-5,12-13H,6-11H2
InChIKeyQQUDKBFUTVOUPI-UHFFFAOYSA-N
XLogP2.38
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 2557449) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is QQUDKBFUTVOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S2/c19-14-3-1-4-15(13-14)27(24,25)21-10-8-20(9-11-21)18(23)7-6-16(22)17-5-2-12-26-17/h1-5,12-13H,6-11H2.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 410.49 g/mol, XLogP of 2.38, 6 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-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 2557449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).