1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine

C16H15ClF3N3O2S — CID 4001428

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15ClF3N3O2S/c17-14-5-4-12(11-13(14)16(18,19)20)26(24,25)23-9-7-22(8-10-23)15-3-1-2-6-21-15/h1-6,11H,7-10H2
InChIKeyCSHALCZIFCWARH-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.26
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine (PubChem CID 4001428) has the molecular formula C16H15ClF3N3O2S and a molecular weight of 405.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine
PubChem CID4001428
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15ClF3N3O2S/c17-14-5-4-12(11-13(14)16(18,19)20)26(24,25)23-9-7-22(8-10-23)15-3-1-2-6-21-15/h1-6,11H,7-10H2
InChIKeyCSHALCZIFCWARH-UHFFFAOYSA-N
XLogP3.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine (CID 4001428) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine?
The InChIKey is CSHALCZIFCWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c17-14-5-4-12(11-13(14)16(18,19)20)26(24,25)23-9-7-22(8-10-23)15-3-1-2-6-21-15/h1-6,11H,7-10H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine has a molecular weight of 405.83 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 4001428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).