3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one

C22H15F2NO3S — CID 2136760

IUPAC3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one
SMILESO=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12
InChIInChI=1S/C22H15F2NO3S/c23-16-8-6-15(7-9-16)13-25-14-21(29(27,28)18-4-2-1-3-5-18)22(26)19-12-17(24)10-11-20(19)25/h1-12,14H,13H2
InChIKeyPJSWHYRBWYZFIA-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.16
Rot. Bonds4

About 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one

3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one (PubChem CID 2136760) has the molecular formula C22H15F2NO3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one
PubChem CID2136760
Molecular FormulaC22H15F2NO3S
Molecular Weight411.43 g/mol
Exact Mass411.07
IUPAC Name3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one
SMILESO=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12
InChIInChI=1S/C22H15F2NO3S/c23-16-8-6-15(7-9-16)13-25-14-21(29(27,28)18-4-2-1-3-5-18)22(26)19-12-17(24)10-11-20(19)25/h1-12,14H,13H2
InChIKeyPJSWHYRBWYZFIA-UHFFFAOYSA-N
XLogP4.16
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one (CID 2136760) is 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one is O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12.
What is the InChIKey of 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one?
The InChIKey is PJSWHYRBWYZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO3S/c23-16-8-6-15(7-9-16)13-25-14-21(29(27,28)18-4-2-1-3-5-18)22(26)19-12-17(24)10-11-20(19)25/h1-12,14H,13H2.
What are the key properties of 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one?
3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one has a molecular weight of 411.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one is sourced from PubChem (CID 2136760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).