N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide

C16H11F5N2O3S — CID 58661845

IUPACN-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1N=C(C(F)(F)F)OC1c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H11F5N2O3S/c17-11-7-6-9(8-12(11)18)13-14(22-15(26-13)16(19,20)21)23-27(24,25)10-4-2-1-3-5-10/h1-8,13-14,23H
InChIKeyPGOAGJRUOHPIOE-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.30
Rot. Bonds4

About N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide

N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide (PubChem CID 58661845) has the molecular formula C16H11F5N2O3S and a molecular weight of 406.33 g/mol. Its IUPAC name is N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide
PubChem CID58661845
Molecular FormulaC16H11F5N2O3S
Molecular Weight406.33 g/mol
Exact Mass406.04
IUPAC NameN-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1N=C(C(F)(F)F)OC1c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H11F5N2O3S/c17-11-7-6-9(8-12(11)18)13-14(22-15(26-13)16(19,20)21)23-27(24,25)10-4-2-1-3-5-10/h1-8,13-14,23H
InChIKeyPGOAGJRUOHPIOE-UHFFFAOYSA-N
XLogP3.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892685
2,4-difluoro-N-(4-(2-phenylmorpholino)butyl)benzenesulfonamide
CID 16892888
4-((2,5-Difluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895232
2,5-difluoro-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892767
4-fluoro-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892772
[(R)-2-(m-fluorophenyl)-2-methoxyethyl][p-(trifluoromethyl)phenylsulfonyl]amine
CID 97553529
4-[4-Cyclohexyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonamide
CID 59123677
4-[(Z)-but-1-enyl]benzenesulfonamide;4-[4-cyclohexyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonamide;ethane
CID 160482389
3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 165177951
N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide, O-methyl-
CID 13793578
N-[2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]benzenesulfonamide
CID 15319315
2,5-difluoro-N-[2-(2-phenylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 16892680

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide?
The IUPAC name of N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide (CID 58661845) is N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide is O=S(=O)(NC1N=C(C(F)(F)F)OC1c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide?
The InChIKey is PGOAGJRUOHPIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O3S/c17-11-7-6-9(8-12(11)18)13-14(22-15(26-13)16(19,20)21)23-27(24,25)10-4-2-1-3-5-10/h1-8,13-14,23H.
What are the key properties of N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide?
N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide has a molecular weight of 406.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-difluorophenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58661845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).