3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide

C24H18FN3O3S — CID 53132361

IUPAC3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc12
InChIInChI=1S/C24H18FN3O3S/c1-2-31-24-14-23(17-6-8-18(25)9-7-17)27-22-11-10-19(13-21(22)24)28-32(29,30)20-5-3-4-16(12-20)15-26/h3-14,28H,2H2,1H3
InChIKeyVRAGTKFIHVHMHM-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.11
Rot. Bonds6

About 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide

3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide (PubChem CID 53132361) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide
PubChem CID53132361
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Name3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc12
InChIInChI=1S/C24H18FN3O3S/c1-2-31-24-14-23(17-6-8-18(25)9-7-17)27-22-11-10-19(13-21(22)24)28-32(29,30)20-5-3-4-16(12-20)15-26/h3-14,28H,2H2,1H3
InChIKeyVRAGTKFIHVHMHM-UHFFFAOYSA-N
XLogP5.11
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]sulfamoyl]phenyl]acetamide
CID 50836629
methyl 2-[6-[(3-methoxyphenyl)sulfonylamino]-2-(4-methylphenyl)quinolin-4-yl]oxyacetate
CID 50836547
N-(6-bromo-3-pyridinyl)-3-cyanobenzenesulfonamide
CID 103775599
3-cyano-N-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]benzenesulfonamide
CID 50844261
3-cyano-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
CID 66905539
1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
3-cyano-N-[4-(diethylsulfamoyl)phenyl]benzenesulfonamide
CID 4967372
4-ethoxy-2-(4-fluorophenyl)-N-(2-hydroxyphenyl)quinoline-6-carboxamide
CID 46319037
N-[4-(3-cyanoanilino)phenyl]-4-fluorobenzenesulfonamide
CID 112989988
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827542
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide (CID 53132361) is 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide is CCOc1cc(-c2ccc(F)cc2)nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc12.
What is the InChIKey of 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide?
The InChIKey is VRAGTKFIHVHMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-2-31-24-14-23(17-6-8-18(25)9-7-17)27-22-11-10-19(13-21(22)24)28-32(29,30)20-5-3-4-16(12-20)15-26/h3-14,28H,2H2,1H3.
What are the key properties of 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide?
3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 53132361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).