1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

C17H16BrF3N2O2S — CID 29424913

IUPAC1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16BrF3N2O2S/c18-14-4-2-6-16(12-14)26(24,25)23-9-7-22(8-10-23)15-5-1-3-13(11-15)17(19,20)21/h1-6,11-12H,7-10H2
InChIKeyXBWKGISLIYFOPA-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.98
Rot. Bonds3

About 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 29424913) has the molecular formula C17H16BrF3N2O2S and a molecular weight of 449.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID29424913
Molecular FormulaC17H16BrF3N2O2S
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC Name1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16BrF3N2O2S/c18-14-4-2-6-16(12-14)26(24,25)23-9-7-22(8-10-23)15-5-1-3-13(11-15)17(19,20)21/h1-6,11-12H,7-10H2
InChIKeyXBWKGISLIYFOPA-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 29424913) is 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is O=S(=O)(c1cccc(Br)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XBWKGISLIYFOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2O2S/c18-14-4-2-6-16(12-14)26(24,25)23-9-7-22(8-10-23)15-5-1-3-13(11-15)17(19,20)21/h1-6,11-12H,7-10H2.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 449.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 29424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).