1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C22H18F3N3O2S2 — CID 68553773

IUPAC1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(c1ccc2c(c1)sc1ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H18F3N3O2S2/c23-22(24,25)18-5-3-9-26-21(18)27-10-12-28(13-11-27)32(29,30)15-7-8-17-16-4-1-2-6-19(16)31-20(17)14-15/h1-9,14H,10-13H2
InChIKeyNPIOOPRGHOIZMV-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.98
Rot. Bonds3

About 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 68553773) has the molecular formula C22H18F3N3O2S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID68553773
Molecular FormulaC22H18F3N3O2S2
Molecular Weight477.53 g/mol
Exact Mass477.08
IUPAC Name1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(c1ccc2c(c1)sc1ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H18F3N3O2S2/c23-22(24,25)18-5-3-9-26-21(18)27-10-12-28(13-11-27)32(29,30)15-7-8-17-16-4-1-2-6-19(16)31-20(17)14-15/h1-9,14H,10-13H2
InChIKeyNPIOOPRGHOIZMV-UHFFFAOYSA-N
XLogP4.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 68553773) is 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is O=S(=O)(c1ccc2c(c1)sc1ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is NPIOOPRGHOIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S2/c23-22(24,25)18-5-3-9-26-21(18)27-10-12-28(13-11-27)32(29,30)15-7-8-17-16-4-1-2-6-19(16)31-20(17)14-15/h1-9,14H,10-13H2.
What are the key properties of 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 477.53 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibenzothiophen-3-ylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 68553773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).