1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine

C18H18ClF3N2O2S — CID 983835

IUPAC1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClF3N2O2S/c19-17-7-6-15(12-16(17)18(20,21)22)27(25,26)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyDUZGCGOGSVVQPL-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.87
Rot. Bonds4

About 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 983835) has the molecular formula C18H18ClF3N2O2S and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID983835
Molecular FormulaC18H18ClF3N2O2S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC Name1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClF3N2O2S/c19-17-7-6-15(12-16(17)18(20,21)22)27(25,26)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyDUZGCGOGSVVQPL-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 983835) is 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is DUZGCGOGSVVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2S/c19-17-7-6-15(12-16(17)18(20,21)22)27(25,26)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 418.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 983835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).