4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

C17H8F5N3O3S — CID 22745482

IUPAC4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESN#Cc1ccc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C17H8F5N3O3S/c18-11-5-10(6-12(19)15(11)29(24,26)27)13-14(25-28-16(13)17(20,21)22)9-3-1-8(7-23)2-4-9/h1-6H,(H2,24,26,27)
InChIKeyOJMODTXPGLLYRK-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.82
Rot. Bonds3

About 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745482) has the molecular formula C17H8F5N3O3S and a molecular weight of 429.33 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745482
Molecular FormulaC17H8F5N3O3S
Molecular Weight429.33 g/mol
Exact Mass429.02
IUPAC Name4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESN#Cc1ccc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C17H8F5N3O3S/c18-11-5-10(6-12(19)15(11)29(24,26)27)13-14(25-28-16(13)17(20,21)22)9-3-1-8(7-23)2-4-9/h1-6H,(H2,24,26,27)
InChIKeyOJMODTXPGLLYRK-UHFFFAOYSA-N
XLogP3.82
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746185
4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746179
2,6-difluoro-4-[3-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 22745833
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746927
4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746022
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745636
5-cyano-2-fluorobenzenesulfonamide
CID 67530919
4-[5-(difluoromethyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745916
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037
4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22746882
2-cyano-6-(trifluoromethyl)benzenesulfonamide
CID 171028588

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22745482) is 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is N#Cc1ccc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is OJMODTXPGLLYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F5N3O3S/c18-11-5-10(6-12(19)15(11)29(24,26)27)13-14(25-28-16(13)17(20,21)22)9-3-1-8(7-23)2-4-9/h1-6H,(H2,24,26,27).
What are the key properties of 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 429.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).