3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide

C23H17F3N2O2S — CID 68879538

IUPAC3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C23H17F3N2O2S/c1-14-13-28-22-19(9-4-10-20(22)23(24,25)26)21(14)17-7-2-5-15(11-17)16-6-3-8-18(12-16)31(27,29)30/h2-13H,1H3,(H2,27,29,30)
InChIKeySUFYDICYGRJNSF-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.54
Rot. Bonds3

About 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide

3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (PubChem CID 68879538) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
PubChem CID68879538
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C23H17F3N2O2S/c1-14-13-28-22-19(9-4-10-20(22)23(24,25)26)21(14)17-7-2-5-15(11-17)16-6-3-8-18(12-16)31(27,29)30/h2-13H,1H3,(H2,27,29,30)
InChIKeySUFYDICYGRJNSF-UHFFFAOYSA-N
XLogP5.54
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
CID 68879022
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 68876653
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
CID 56597860
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
CID 68877493
3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 68936837
3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166319735
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
2-amino-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879223

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (CID 68879538) is 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is SUFYDICYGRJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-14-13-28-22-19(9-4-10-20(22)23(24,25)26)21(14)17-7-2-5-15(11-17)16-6-3-8-18(12-16)31(27,29)30/h2-13H,1H3,(H2,27,29,30).
What are the key properties of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 442.46 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).