1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione

C19H19F3N2O4S2 — CID 43003200

IUPAC1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C19H19F3N2O4S2/c20-19(21,22)14-3-5-15(6-4-14)30(27,28)24-11-9-23(10-12-24)18(26)8-7-16(25)17-2-1-13-29-17/h1-6,13H,7-12H2
InChIKeyRJPCJCWVDVMVCZ-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.26
Rot. Bonds6

About 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione

1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 43003200) has the molecular formula C19H19F3N2O4S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID43003200
Molecular FormulaC19H19F3N2O4S2
Molecular Weight460.50 g/mol
Exact Mass460.07
IUPAC Name1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C19H19F3N2O4S2/c20-19(21,22)14-3-5-15(6-4-14)30(27,28)24-11-9-23(10-12-24)18(26)8-7-16(25)17-2-1-13-29-17/h1-6,13H,7-12H2
InChIKeyRJPCJCWVDVMVCZ-UHFFFAOYSA-N
XLogP3.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]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-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione (CID 43003200) is 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is RJPCJCWVDVMVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S2/c20-19(21,22)14-3-5-15(6-4-14)30(27,28)24-11-9-23(10-12-24)18(26)8-7-16(25)17-2-1-13-29-17/h1-6,13H,7-12H2.
What are the key properties of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione?
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 460.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 43003200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).