1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C27H28ClF3N2O3S — CID 46092550

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O3S/c1-20-4-2-5-21(16-20)19-36-26(22-8-10-24(28)11-9-22)18-32-12-14-33(15-13-32)37(34,35)25-7-3-6-23(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3
InChIKeyGHRDXGGMLTUEJD-UHFFFAOYSA-N
MW553.05 g/mol
LogP5.93
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 46092550) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID46092550
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O3S/c1-20-4-2-5-21(16-20)19-36-26(22-8-10-24(28)11-9-22)18-32-12-14-33(15-13-32)37(34,35)25-7-3-6-23(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3
InChIKeyGHRDXGGMLTUEJD-UHFFFAOYSA-N
XLogP5.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine 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-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 46092550) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is GHRDXGGMLTUEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c1-20-4-2-5-21(16-20)19-36-26(22-8-10-24(28)11-9-22)18-32-12-14-33(15-13-32)37(34,35)25-7-3-6-23(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 553.05 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).