N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide

C20H15F3N2O4S — CID 90580361

IUPACN-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)29-16-7-9-18(10-8-16)30(26,27)25-12-1-2-13-28-17-6-5-15-4-3-11-24-19(15)14-17/h3-11,14,25H,12-13H2
InChIKeyWESTXTACPNCPFD-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.49
Rot. Bonds6

About N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90580361) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90580361
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC NameN-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)29-16-7-9-18(10-8-16)30(26,27)25-12-1-2-13-28-17-6-5-15-4-3-11-24-19(15)14-17/h3-11,14,25H,12-13H2
InChIKeyWESTXTACPNCPFD-UHFFFAOYSA-N
XLogP3.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-quinolin-7-yloxybut-2-ynylsulfamoyl)phenyl]acetamide
CID 90580327
3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580360
3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580365
5-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580362
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90579556
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 90580361) is N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC#CCOc1ccc2cccnc2c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WESTXTACPNCPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c21-20(22,23)29-16-7-9-18(10-8-16)30(26,27)25-12-1-2-13-28-17-6-5-15-4-3-11-24-19(15)14-17/h3-11,14,25H,12-13H2.
What are the key properties of N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 436.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90580361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).