4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile

C22H18FN3O3S — CID 46274938

IUPAC4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C22H18FN3O3S/c23-16-6-9-20-18(12-16)21(30(28,29)17-7-4-15(13-24)5-8-17)19(14-25-20)22(27)26-10-2-1-3-11-26/h4-9,12,14H,1-3,10-11H2
InChIKeyQEDGMWDUYCSVKX-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.70
Rot. Bonds3

About 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile

4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile (PubChem CID 46274938) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
PubChem CID46274938
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C22H18FN3O3S/c23-16-6-9-20-18(12-16)21(30(28,29)17-7-4-15(13-24)5-8-17)19(14-25-20)22(27)26-10-2-1-3-11-26/h4-9,12,14H,1-3,10-11H2
InChIKeyQEDGMWDUYCSVKX-UHFFFAOYSA-N
XLogP3.70
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile (CID 46274938) is 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1.
What is the InChIKey of 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
The InChIKey is QEDGMWDUYCSVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-16-6-9-20-18(12-16)21(30(28,29)17-7-4-15(13-24)5-8-17)19(14-25-20)22(27)26-10-2-1-3-11-26/h4-9,12,14H,1-3,10-11H2.
What are the key properties of 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile?
4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile has a molecular weight of 423.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-(piperidine-1-carbonyl)quinolin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46274938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).