6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one

C24H19F2NO3S — CID 18559374

IUPAC6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(F)c(F)cc3c2=O)cc1
InChIInChI=1S/C24H19F2NO3S/c1-15-6-8-18(9-7-15)31(29,30)23-14-27(13-17-5-3-4-16(2)10-17)22-12-21(26)20(25)11-19(22)24(23)28/h3-12,14H,13H2,1-2H3
InChIKeyYHEWBYBTAVXROG-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.78
Rot. Bonds4

About 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one

6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 18559374) has the molecular formula C24H19F2NO3S and a molecular weight of 439.48 g/mol. Its IUPAC name is 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID18559374
Molecular FormulaC24H19F2NO3S
Molecular Weight439.48 g/mol
Exact Mass439.11
IUPAC Name6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(F)c(F)cc3c2=O)cc1
InChIInChI=1S/C24H19F2NO3S/c1-15-6-8-18(9-7-15)31(29,30)23-14-27(13-17-5-3-4-16(2)10-17)22-12-21(26)20(25)11-19(22)24(23)28/h3-12,14H,13H2,1-2H3
InChIKeyYHEWBYBTAVXROG-UHFFFAOYSA-N
XLogP4.78
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one (CID 18559374) is 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one is Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(F)c(F)cc3c2=O)cc1.
What is the InChIKey of 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is YHEWBYBTAVXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3S/c1-15-6-8-18(9-7-15)31(29,30)23-14-27(13-17-5-3-4-16(2)10-17)22-12-21(26)20(25)11-19(22)24(23)28/h3-12,14H,13H2,1-2H3.
What are the key properties of 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one?
6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 439.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 18559374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).