1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one

C19H17F2NO3S — CID 20874603

IUPAC1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one
SMILESCCc1ccc(S(=O)(=O)c2cn(CC)c3cc(F)c(F)cc3c2=O)cc1
InChIInChI=1S/C19H17F2NO3S/c1-3-12-5-7-13(8-6-12)26(24,25)18-11-22(4-2)17-10-16(21)15(20)9-14(17)19(18)23/h5-11H,3-4H2,1-2H3
InChIKeyJUMSAYZATHZUMI-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.69
Rot. Bonds4

About 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one

1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one (PubChem CID 20874603) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one
PubChem CID20874603
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one
SMILESCCc1ccc(S(=O)(=O)c2cn(CC)c3cc(F)c(F)cc3c2=O)cc1
InChIInChI=1S/C19H17F2NO3S/c1-3-12-5-7-13(8-6-12)26(24,25)18-11-22(4-2)17-10-16(21)15(20)9-14(17)19(18)23/h5-11H,3-4H2,1-2H3
InChIKeyJUMSAYZATHZUMI-UHFFFAOYSA-N
XLogP3.69
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one?
The IUPAC name of 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one (CID 20874603) is 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one.
What is the SMILES notation for 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one?
The canonical SMILES for 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one is CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(F)c(F)cc3c2=O)cc1.
What is the InChIKey of 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one?
The InChIKey is JUMSAYZATHZUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-3-12-5-7-13(8-6-12)26(24,25)18-11-22(4-2)17-10-16(21)15(20)9-14(17)19(18)23/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one?
1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one has a molecular weight of 377.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one is sourced from PubChem (CID 20874603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).