8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline

C20H18F3N3O2S — CID 46405422

IUPAC8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc(F)cc3cccnc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-16-11-14-3-2-6-24-19(14)15(12-16)13-25-7-9-26(10-8-25)29(27,28)20-17(22)4-1-5-18(20)23/h1-6,11-12H,7-10,13H2
InChIKeyFFKXXUDRAJLRSE-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.16
Rot. Bonds4

About 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline

8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline (PubChem CID 46405422) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline.

Molecular Properties

Compound Name8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
PubChem CID46405422
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc(F)cc3cccnc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-16-11-14-3-2-6-24-19(14)15(12-16)13-25-7-9-26(10-8-25)29(27,28)20-17(22)4-1-5-18(20)23/h1-6,11-12H,7-10,13H2
InChIKeyFFKXXUDRAJLRSE-UHFFFAOYSA-N
XLogP3.16
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 55625872
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55625793
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 46405686
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
1-(2,6-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 56777767
1-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-2-methoxyethanone
CID 56813387
N,N-dimethyl-4-(quinolin-8-ylmethyl)piperazine-1-sulfonamide
CID 34787759
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 55598876
1-[(6-fluoroquinolin-8-yl)methyl]pyrrolidine-2,5-dione
CID 97185355
8-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-fluoroquinoline
CID 86868224

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline?
The IUPAC name of 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline (CID 46405422) is 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline.
What is the SMILES notation for 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline?
The canonical SMILES for 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline is O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc(F)cc3cccnc23)CC1.
What is the InChIKey of 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline?
The InChIKey is FFKXXUDRAJLRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-16-11-14-3-2-6-24-19(14)15(12-16)13-25-7-9-26(10-8-25)29(27,28)20-17(22)4-1-5-18(20)23/h1-6,11-12H,7-10,13H2.
What are the key properties of 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline?
8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline has a molecular weight of 421.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline is sourced from PubChem (CID 46405422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).