4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline

C17H13F2NO2S — CID 141294690

IUPAC4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cccc(F)c2c1F
InChIInChI=1S/C17H13F2NO2S/c1-10-16(19)15-12(18)7-5-8-13(15)20-17(10)11-6-3-4-9-14(11)23(2,21)22/h3-9H,1-2H3
InChIKeyCAGJWOKWBMQDBU-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.89
Rot. Bonds2

About 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline

4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline (PubChem CID 141294690) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline.

Molecular Properties

Compound Name4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline
PubChem CID141294690
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cccc(F)c2c1F
InChIInChI=1S/C17H13F2NO2S/c1-10-16(19)15-12(18)7-5-8-13(15)20-17(10)11-6-3-4-9-14(11)23(2,21)22/h3-9H,1-2H3
InChIKeyCAGJWOKWBMQDBU-UHFFFAOYSA-N
XLogP3.89
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline?
The IUPAC name of 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline (CID 141294690) is 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline.
What is the SMILES notation for 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline?
The canonical SMILES for 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline is Cc1c(-c2ccccc2S(C)(=O)=O)nc2cccc(F)c2c1F.
What is the InChIKey of 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline?
The InChIKey is CAGJWOKWBMQDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c1-10-16(19)15-12(18)7-5-8-13(15)20-17(10)11-6-3-4-9-14(11)23(2,21)22/h3-9H,1-2H3.
What are the key properties of 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline?
4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline has a molecular weight of 333.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinoline is sourced from PubChem (CID 141294690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).