N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide

C17H12F5NO3S — CID 90577946

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc(F)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F5NO3S/c18-13-6-7-16(15(19)11-13)26-9-2-1-8-23-27(24,25)14-5-3-4-12(10-14)17(20,21)22/h3-7,10-11,23H,8-9H2
InChIKeyFYPMSOJFOFUADQ-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.34
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 90577946) has the molecular formula C17H12F5NO3S and a molecular weight of 405.34 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID90577946
Molecular FormulaC17H12F5NO3S
Molecular Weight405.34 g/mol
Exact Mass405.05
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc(F)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F5NO3S/c18-13-6-7-16(15(19)11-13)26-9-2-1-8-23-27(24,25)14-5-3-4-12(10-14)17(20,21)22/h3-7,10-11,23H,8-9H2
InChIKeyFYPMSOJFOFUADQ-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90579555
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
CID 90574682
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90576066

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide (CID 90577946) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC#CCOc1ccc(F)cc1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FYPMSOJFOFUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO3S/c18-13-6-7-16(15(19)11-13)26-9-2-1-8-23-27(24,25)14-5-3-4-12(10-14)17(20,21)22/h3-7,10-11,23H,8-9H2.
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 405.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).