1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine

C17H17ClF3N3O2S — CID 46644063

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17ClF3N3O2S/c18-13-4-5-16(15(11-13)17(19,20)21)27(25,26)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2
InChIKeyDTUVHIYOKHNWML-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine

1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 46644063) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
PubChem CID46644063
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17ClF3N3O2S/c18-13-4-5-16(15(11-13)17(19,20)21)27(25,26)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2
InChIKeyDTUVHIYOKHNWML-UHFFFAOYSA-N
XLogP3.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413660
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46556545
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119961697
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394334
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 27175600
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
1-(pyridin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 171700809
8-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 55625872
1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 61051712
1-(2-methyltetrazol-5-yl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 167759057

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine (CID 46644063) is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine is O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is DTUVHIYOKHNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c18-13-4-5-16(15(11-13)17(19,20)21)27(25,26)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 419.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 46644063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).