1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine

C15H18F6N2O2S2 — CID 112773199

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
SMILESCSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3
InChIKeyDGODLMAGNNNTIR-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.39
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine (PubChem CID 112773199) has the molecular formula C15H18F6N2O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
PubChem CID112773199
Molecular FormulaC15H18F6N2O2S2
Molecular Weight436.44 g/mol
Exact Mass436.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
SMILESCSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3
InChIKeyDGODLMAGNNNTIR-UHFFFAOYSA-N
XLogP3.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine 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-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine (CID 112773199) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine is CSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The InChIKey is DGODLMAGNNNTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine has a molecular weight of 436.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine is sourced from PubChem (CID 112773199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).