1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C20H24F3N3O2S — CID 23648664

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-19(2,3)15-6-8-16(9-7-15)29(27,28)26-13-11-25(12-14-26)18-17(20(21,22)23)5-4-10-24-18/h4-10H,11-14H2,1-3H3
InChIKeyFLXPQNBNWSTLJR-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.91
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 23648664) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID23648664
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-19(2,3)15-6-8-16(9-7-15)29(27,28)26-13-11-25(12-14-26)18-17(20(21,22)23)5-4-10-24-18/h4-10H,11-14H2,1-3H3
InChIKeyFLXPQNBNWSTLJR-UHFFFAOYSA-N
XLogP3.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 23648664) is 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is FLXPQNBNWSTLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-19(2,3)15-6-8-16(9-7-15)29(27,28)26-13-11-25(12-14-26)18-17(20(21,22)23)5-4-10-24-18/h4-10H,11-14H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 427.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 23648664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).