N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide

C20H15F3N2O3S — CID 90579964

IUPACN-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc2cccnc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)16-8-10-17(11-9-16)29(26,27)25-13-1-2-14-28-18-7-3-5-15-6-4-12-24-19(15)18/h3-12,25H,13-14H2
InChIKeyXSXCKYZIRWZWQI-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.61
Rot. Bonds5

About N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide

N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90579964) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90579964
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC NameN-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc2cccnc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)16-8-10-17(11-9-16)29(26,27)25-13-1-2-14-28-18-7-3-5-15-6-4-12-24-19(15)18/h3-12,25H,13-14H2
InChIKeyXSXCKYZIRWZWQI-UHFFFAOYSA-N
XLogP3.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.61
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)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
2-fluoro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579949
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
CID 90579937
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90579556
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide (CID 90579964) is N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC#CCOc1cccc2cccnc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XSXCKYZIRWZWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c21-20(22,23)16-8-10-17(11-9-16)29(26,27)25-13-1-2-14-28-18-7-3-5-15-6-4-12-24-19(15)18/h3-12,25H,13-14H2.
What are the key properties of N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 420.41 g/mol, XLogP of 3.61, 5 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)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90579964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).