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

C18H16F6N2O4S2 — CID 2942431

IUPAC1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O4S2/c19-17(20,21)13-3-1-5-15(11-13)31(27,28)25-7-9-26(10-8-25)32(29,30)16-6-2-4-14(12-16)18(22,23)24/h1-6,11-12H,7-10H2
InChIKeyYIOUJXRPGJCSLE-UHFFFAOYSA-N
MW502.46 g/mol
LogP3.42
Rot. Bonds4

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

1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine (PubChem CID 2942431) has the molecular formula C18H16F6N2O4S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine.

Molecular Properties

Compound Name1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine
PubChem CID2942431
Molecular FormulaC18H16F6N2O4S2
Molecular Weight502.46 g/mol
Exact Mass502.05
IUPAC Name1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O4S2/c19-17(20,21)13-3-1-5-15(11-13)31(27,28)25-7-9-26(10-8-25)32(29,30)16-6-2-4-14(12-16)18(22,23)24/h1-6,11-12H,7-10H2
InChIKeyYIOUJXRPGJCSLE-UHFFFAOYSA-N
XLogP3.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine?
The IUPAC name of 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine (CID 2942431) is 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine.
What is the SMILES notation for 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine?
The canonical SMILES for 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine?
The InChIKey is YIOUJXRPGJCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O4S2/c19-17(20,21)13-3-1-5-15(11-13)31(27,28)25-7-9-26(10-8-25)32(29,30)16-6-2-4-14(12-16)18(22,23)24/h1-6,11-12H,7-10H2.
What are the key properties of 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine?
1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine has a molecular weight of 502.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[3-(trifluoromethyl)phenyl]sulfonyl]piperazine is sourced from PubChem (CID 2942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).