2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline

C22H15F2NO3S — CID 90911148

IUPAC2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3cccc(F)c3)c(F)nc3ccccc23)cc1
InChIInChI=1S/C22H15F2NO3S/c1-28-16-11-9-14(10-12-16)20-18-7-2-3-8-19(18)25-22(24)21(20)29(26,27)17-6-4-5-15(23)13-17/h2-13H,1H3
InChIKeyNLURCYMQGKHITH-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.02
Rot. Bonds4

About 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline

2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline (PubChem CID 90911148) has the molecular formula C22H15F2NO3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline.

Molecular Properties

Compound Name2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline
PubChem CID90911148
Molecular FormulaC22H15F2NO3S
Molecular Weight411.43 g/mol
Exact Mass411.07
IUPAC Name2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3cccc(F)c3)c(F)nc3ccccc23)cc1
InChIInChI=1S/C22H15F2NO3S/c1-28-16-11-9-14(10-12-16)20-18-7-2-3-8-19(18)25-22(24)21(20)29(26,27)17-6-4-5-15(23)13-17/h2-13H,1H3
InChIKeyNLURCYMQGKHITH-UHFFFAOYSA-N
XLogP5.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
4-[1-(4-Methoxyphenyl)ethenyl]-2-methylquinoline
CID 91971313
9-Ethenylsulfonyl-2,7-dimethoxyacridine
CID 395402
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
4-(3-(3-(Isopropylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100922
4-(4''-Methoxy-3''-(methylsulfonyl)biphenyl-3-yl)-3-methyl-8-(trifluoromethyl)quinoline
CID 46887888
1,2,3,4-Tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
CID 23729778
4-[1-(4-Methoxyphenyl)ethenyl]-2-(trifluoromethyl)quinoline
CID 137649085
4-[1-(3-Fluoro-4-methoxyphenyl)ethenyl]-2-methylquinoline
CID 137651480
2-Benzhydrylsulfanyl-7-methoxy-4-phenylquinoline
CID 2411168
3,4,8-Tris(4-methoxyphenyl)-2-(trifluoromethyl)quinoline
CID 145952129

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline?
The IUPAC name of 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline (CID 90911148) is 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline.
What is the SMILES notation for 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline?
The canonical SMILES for 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline is COc1ccc(-c2c(S(=O)(=O)c3cccc(F)c3)c(F)nc3ccccc23)cc1.
What is the InChIKey of 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline?
The InChIKey is NLURCYMQGKHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO3S/c1-28-16-11-9-14(10-12-16)20-18-7-2-3-8-19(18)25-22(24)21(20)29(26,27)17-6-4-5-15(23)13-17/h2-13H,1H3.
What are the key properties of 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline?
2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline has a molecular weight of 411.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)quinoline is sourced from PubChem (CID 90911148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).