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

C16H9F5N2O3S — CID 22745577

IUPAC4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2c(-c3cccc(F)c3)noc2C(F)F)cc1F
InChIInChI=1S/C16H9F5N2O3S/c17-9-3-1-2-7(4-9)13-12(14(16(20)21)26-23-13)8-5-10(18)15(11(19)6-8)27(22,24)25/h1-6,16H,(H2,22,24,25)
InChIKeyJBESSPDEXQLUPR-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.01
Rot. Bonds4

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

4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745577) has the molecular formula C16H9F5N2O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745577
Molecular FormulaC16H9F5N2O3S
Molecular Weight404.32 g/mol
Exact Mass404.03
IUPAC Name4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2c(-c3cccc(F)c3)noc2C(F)F)cc1F
InChIInChI=1S/C16H9F5N2O3S/c17-9-3-1-2-7(4-9)13-12(14(16(20)21)26-23-13)8-5-10(18)15(11(19)6-8)27(22,24)25/h1-6,16H,(H2,22,24,25)
InChIKeyJBESSPDEXQLUPR-UHFFFAOYSA-N
XLogP4.01
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22745577) is 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2c(-c3cccc(F)c3)noc2C(F)F)cc1F.
What is the InChIKey of 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is JBESSPDEXQLUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O3S/c17-9-3-1-2-7(4-9)13-12(14(16(20)21)26-23-13)8-5-10(18)15(11(19)6-8)27(22,24)25/h1-6,16H,(H2,22,24,25).
What are the key properties of 4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[5-(difluoromethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 404.32 g/mol, XLogP of 4.01, 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-fluorophenyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).