1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

C19H21F3N2O3S — CID 9301133

IUPAC1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)16-6-8-18(9-7-16)28(25,26)24-12-10-23(11-13-24)14-15-27-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyIEAYYUJEPJOXCF-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.09
Rot. Bonds6

About 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 9301133) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID9301133
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)16-6-8-18(9-7-16)28(25,26)24-12-10-23(11-13-24)14-15-27-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyIEAYYUJEPJOXCF-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-phenoxyethyl)-4-[4-(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-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 9301133) is 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is IEAYYUJEPJOXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-19(21,22)16-6-8-18(9-7-16)28(25,26)24-12-10-23(11-13-24)14-15-27-17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 414.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 9301133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).