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

C18H17BrClF3N2O3S — CID 6733594

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17BrClF3N2O3S/c19-14-3-6-17(16(11-14)28-18(21,22)23)29(26,27)25-9-7-24(8-10-25)12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2
InChIKeyUKWAWTJYLVHKMF-UHFFFAOYSA-N
MW513.76 g/mol
LogP4.51
Rot. Bonds5

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

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine (PubChem CID 6733594) has the molecular formula C18H17BrClF3N2O3S and a molecular weight of 513.76 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine
PubChem CID6733594
Molecular FormulaC18H17BrClF3N2O3S
Molecular Weight513.76 g/mol
Exact Mass511.98
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17BrClF3N2O3S/c19-14-3-6-17(16(11-14)28-18(21,22)23)29(26,27)25-9-7-24(8-10-25)12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2
InChIKeyUKWAWTJYLVHKMF-UHFFFAOYSA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.76
LogP ≤ 54.51
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-[(4-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine (CID 6733594) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine?
The InChIKey is UKWAWTJYLVHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N2O3S/c19-14-3-6-17(16(11-14)28-18(21,22)23)29(26,27)25-9-7-24(8-10-25)12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-[(4-chlorophenyl)methyl]piperazine has a molecular weight of 513.76 g/mol, XLogP of 4.51, 5 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-[(4-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 6733594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).