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

C17H10ClF5N2O4S — CID 22746179

IUPAC4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl
InChIInChI=1S/C17H10ClF5N2O4S/c1-28-12-6-7(2-3-9(12)18)14-13(16(29-25-14)17(21,22)23)8-4-10(19)15(11(20)5-8)30(24,26)27/h2-6H,1H3,(H2,24,26,27)
InChIKeyRSQDJNCKBQQBGT-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.61
Rot. Bonds4

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

4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22746179) has the molecular formula C17H10ClF5N2O4S and a molecular weight of 468.79 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22746179
Molecular FormulaC17H10ClF5N2O4S
Molecular Weight468.79 g/mol
Exact Mass468.00
IUPAC Name4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl
InChIInChI=1S/C17H10ClF5N2O4S/c1-28-12-6-7(2-3-9(12)18)14-13(16(29-25-14)17(21,22)23)8-4-10(19)15(11(20)5-8)30(24,26)27/h2-6H,1H3,(H2,24,26,27)
InChIKeyRSQDJNCKBQQBGT-UHFFFAOYSA-N
XLogP4.61
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22746179) is 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is COc1cc(-c2noc(C(F)(F)F)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl.
What is the InChIKey of 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is RSQDJNCKBQQBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF5N2O4S/c1-28-12-6-7(2-3-9(12)18)14-13(16(29-25-14)17(21,22)23)8-4-10(19)15(11(20)5-8)30(24,26)27/h2-6H,1H3,(H2,24,26,27).
What are the key properties of 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 468.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22746179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).