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

C18H11F7N2O3S — CID 22746022

IUPAC4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(C(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H11F7N2O3S/c1-7-4-8(2-3-10(7)18(23,24)25)14-13(15(17(21)22)30-27-14)9-5-11(19)16(12(20)6-9)31(26,28)29/h2-6,17H,1H3,(H2,26,28,29)
InChIKeyIMBNOAIAILPUPI-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.20
Rot. Bonds4

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

4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22746022) has the molecular formula C18H11F7N2O3S and a molecular weight of 468.35 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22746022
Molecular FormulaC18H11F7N2O3S
Molecular Weight468.35 g/mol
Exact Mass468.04
IUPAC Name4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(C(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H11F7N2O3S/c1-7-4-8(2-3-10(7)18(23,24)25)14-13(15(17(21)22)30-27-14)9-5-11(19)16(12(20)6-9)31(26,28)29/h2-6,17H,1H3,(H2,26,28,29)
InChIKeyIMBNOAIAILPUPI-UHFFFAOYSA-N
XLogP5.20
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(difluoromethyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745916
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
CID 22746259
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745636
4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746179
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 22745688
4-[3-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746185
4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745482
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 22746035
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746927
2,6-difluoro-4-[3-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 22745833
2,5-difluoro-4-[3-[3-methyl-4-(trifluoromethyl)phenyl]-2-pyridinyl]benzenesulfonamide
CID 22747366

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22746022) is 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is Cc1cc(-c2noc(C(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F.
What is the InChIKey of 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is IMBNOAIAILPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7N2O3S/c1-7-4-8(2-3-10(7)18(23,24)25)14-13(15(17(21)22)30-27-14)9-5-11(19)16(12(20)6-9)31(26,28)29/h2-6,17H,1H3,(H2,26,28,29).
What are the key properties of 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 468.35 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22746022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).