N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C23H17F3N2O3S — CID 14548117

IUPACN-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)17-9-12-21(13-10-17)32(29,30)28-18-5-3-6-20(14-18)31-15-19-11-8-16-4-1-2-7-22(16)27-19/h1-14,28H,15H2
InChIKeyFTKPBJUQTFUYGR-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.63
Rot. Bonds6

About N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 14548117) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID14548117
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC NameN-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)17-9-12-21(13-10-17)32(29,30)28-18-5-3-6-20(14-18)31-15-19-11-8-16-4-1-2-7-22(16)27-19/h1-14,28H,15H2
InChIKeyFTKPBJUQTFUYGR-UHFFFAOYSA-N
XLogP5.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 14548117) is N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FTKPBJUQTFUYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c24-23(25,26)17-9-12-21(13-10-17)32(29,30)28-18-5-3-6-20(14-18)31-15-19-11-8-16-4-1-2-7-22(16)27-19/h1-14,28H,15H2.
What are the key properties of N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(quinolin-2-ylmethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 14548117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).