4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline

C20H18F3N3O2S — CID 2822622

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
SMILESO=S(=O)(c1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)19-14-18(16-8-4-5-9-17(16)24-19)25-10-12-26(13-11-25)29(27,28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyKBRJXYXNKYOSFK-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline

4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 2822622) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID2822622
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
SMILESO=S(=O)(c1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)19-14-18(16-8-4-5-9-17(16)24-19)25-10-12-26(13-11-25)29(27,28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyKBRJXYXNKYOSFK-UHFFFAOYSA-N
XLogP3.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylmorpholine
CID 42954865
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)quinoline-2-carbonitrile
CID 133310521
7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822763
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
4-chloro-2-(trifluoromethyl)quinoline
CID 2736709
(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68811410
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-[4-oxo-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]butyl]piperidin-2-one
CID 131899215
1-[4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26454973

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline (CID 2822622) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline is O=S(=O)(c1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is KBRJXYXNKYOSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)19-14-18(16-8-4-5-9-17(16)24-19)25-10-12-26(13-11-25)29(27,28)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline?
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 421.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 2822622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).