3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline

C21H22FN3O2S — CID 20882619

IUPAC3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
SMILESCCN1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H22FN3O2S/c1-2-24-10-12-25(13-11-24)21-18-14-16(22)8-9-19(18)23-15-20(21)28(26,27)17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3
InChIKeyMGSJURKIUUYOER-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.35
Rot. Bonds4

About 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline

3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline (PubChem CID 20882619) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
PubChem CID20882619
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
SMILESCCN1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H22FN3O2S/c1-2-24-10-12-25(13-11-24)21-18-14-16(22)8-9-19(18)23-15-20(21)28(26,27)17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3
InChIKeyMGSJURKIUUYOER-UHFFFAOYSA-N
XLogP3.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methylsulfonylpiperazin-1-yl)quinoline
CID 53491017
6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline
CID 18590830
3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560242
3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
CID 16807334
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinoline
CID 16807320
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560130
4-[3-(benzenesulfonyl)quinolin-4-yl]morpholine
CID 7184158
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol
CID 156728026
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
CID 156728913
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
3-(4-chlorophenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560129

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline (CID 20882619) is 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline is CCN1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline?
The InChIKey is MGSJURKIUUYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-24-10-12-25(13-11-24)21-18-14-16(22)8-9-19(18)23-15-20(21)28(26,27)17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline?
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline has a molecular weight of 399.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline is sourced from PubChem (CID 20882619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).