N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C21H17F3N2O3S — CID 90579988

IUPACN-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc2cccnc12
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-8-16(9-11-18)15-30(27,28)26-13-1-2-14-29-19-7-3-5-17-6-4-12-25-20(17)19/h3-12,26H,13-15H2
InChIKeyGUUSNRKMTKPEKW-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.76
Rot. Bonds6

About N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 90579988) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID90579988
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC NameN-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc2cccnc12
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-8-16(9-11-18)15-30(27,28)26-13-1-2-14-29-19-7-3-5-17-6-4-12-25-20(17)19/h3-12,26H,13-15H2
InChIKeyGUUSNRKMTKPEKW-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71802980
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
2-fluoro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579949
1-(4-fluorophenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578344
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
CID 90579937
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
(E)-2-(4-methylphenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)ethenesulfonamide
CID 90579978
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 90579988) is N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc2cccnc12.
What is the InChIKey of N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is GUUSNRKMTKPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-8-16(9-11-18)15-30(27,28)26-13-1-2-14-29-19-7-3-5-17-6-4-12-25-20(17)19/h3-12,26H,13-15H2.
What are the key properties of N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 434.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 90579988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).