2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide

C18H12F5NO5S — CID 22745443

IUPAC2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
SMILESCc1cc(C2=C(c3cc(F)c(S(N)(=O)=O)cc3F)COC2=O)ccc1OC(F)(F)F
InChIInChI=1S/C18H12F5NO5S/c1-8-4-9(2-3-14(8)29-18(21,22)23)16-11(7-28-17(16)25)10-5-13(20)15(6-12(10)19)30(24,26)27/h2-6H,7H2,1H3,(H2,24,26,27)
InChIKeyVDGCHEYSVRNLOW-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.29
Rot. Bonds4

About 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide

2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide (PubChem CID 22745443) has the molecular formula C18H12F5NO5S and a molecular weight of 449.35 g/mol. Its IUPAC name is 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
PubChem CID22745443
Molecular FormulaC18H12F5NO5S
Molecular Weight449.35 g/mol
Exact Mass449.04
IUPAC Name2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
SMILESCc1cc(C2=C(c3cc(F)c(S(N)(=O)=O)cc3F)COC2=O)ccc1OC(F)(F)F
InChIInChI=1S/C18H12F5NO5S/c1-8-4-9(2-3-14(8)29-18(21,22)23)16-11(7-28-17(16)25)10-5-13(20)15(6-12(10)19)30(24,26)27/h2-6H,7H2,1H3,(H2,24,26,27)
InChIKeyVDGCHEYSVRNLOW-UHFFFAOYSA-N
XLogP3.29
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide (CID 22745443) is 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide is Cc1cc(C2=C(c3cc(F)c(S(N)(=O)=O)cc3F)COC2=O)ccc1OC(F)(F)F.
What is the InChIKey of 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide?
The InChIKey is VDGCHEYSVRNLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO5S/c1-8-4-9(2-3-14(8)29-18(21,22)23)16-11(7-28-17(16)25)10-5-13(20)15(6-12(10)19)30(24,26)27/h2-6H,7H2,1H3,(H2,24,26,27).
What are the key properties of 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide?
2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide has a molecular weight of 449.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide is sourced from PubChem (CID 22745443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).