N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide

C16H12F3NO3S — CID 90577897

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H12F3NO3S/c17-12-3-6-14(7-4-12)24(21,22)20-9-1-2-10-23-16-8-5-13(18)11-15(16)19/h3-8,11,20H,9-10H2
InChIKeyLRZVOUPGGWLSEK-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.46
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide (PubChem CID 90577897) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
PubChem CID90577897
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H12F3NO3S/c17-12-3-6-14(7-4-12)24(21,22)20-9-1-2-10-23-16-8-5-13(18)11-15(16)19/h3-8,11,20H,9-10H2
InChIKeyLRZVOUPGGWLSEK-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.46
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-[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-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[4-(2-fluorophenoxy)but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90574708
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide (CID 90577897) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCC#CCOc1ccc(F)cc1F)c1ccc(F)cc1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide?
The InChIKey is LRZVOUPGGWLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c17-12-3-6-14(7-4-12)24(21,22)20-9-1-2-10-23-16-8-5-13(18)11-15(16)19/h3-8,11,20H,9-10H2.
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide has a molecular weight of 355.34 g/mol, XLogP of 2.46, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90577897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).