[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone

C21H18F2N2O3S — CID 50757659

IUPAC[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1S(=O)(=O)c1cccc(F)c1)N1CCCCC1
InChIInChI=1S/C21H18F2N2O3S/c22-14-5-4-6-16(11-14)29(27,28)20-17-12-15(23)7-8-19(17)24-13-18(20)21(26)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2
InChIKeyBAHZTPUOTYOERH-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.97
Rot. Bonds3

About [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone

[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone (PubChem CID 50757659) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone
PubChem CID50757659
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1S(=O)(=O)c1cccc(F)c1)N1CCCCC1
InChIInChI=1S/C21H18F2N2O3S/c22-14-5-4-6-16(11-14)29(27,28)20-17-12-15(23)7-8-19(17)24-13-18(20)21(26)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2
InChIKeyBAHZTPUOTYOERH-UHFFFAOYSA-N
XLogP3.97
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone (CID 50757659) is [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone is O=C(c1cnc2ccc(F)cc2c1S(=O)(=O)c1cccc(F)c1)N1CCCCC1.
What is the InChIKey of [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is BAHZTPUOTYOERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c22-14-5-4-6-16(11-14)29(27,28)20-17-12-15(23)7-8-19(17)24-13-18(20)21(26)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2.
What are the key properties of [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone?
[6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 416.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(3-fluorophenyl)sulfonylquinolin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 50757659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).