1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine

C19H20BrF3N2O3S — CID 6737048

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H20BrF3N2O3S/c20-16-6-7-18(17(14-16)28-19(21,22)23)29(26,27)25-12-10-24(11-13-25)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2
InChIKeyIIXNZHNPIJCUFQ-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine (PubChem CID 6737048) has the molecular formula C19H20BrF3N2O3S and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine
PubChem CID6737048
Molecular FormulaC19H20BrF3N2O3S
Molecular Weight493.35 g/mol
Exact Mass492.03
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H20BrF3N2O3S/c20-16-6-7-18(17(14-16)28-19(21,22)23)29(26,27)25-12-10-24(11-13-25)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2
InChIKeyIIXNZHNPIJCUFQ-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine (CID 6737048) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine?
The InChIKey is IIXNZHNPIJCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O3S/c20-16-6-7-18(17(14-16)28-19(21,22)23)29(26,27)25-12-10-24(11-13-25)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine has a molecular weight of 493.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 6737048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).