4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide

C18H15F5N2O4S2 — CID 131726505

IUPAC4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H15F5N2O4S2/c19-31(20,21,22,23)17-8-1-13(2-9-17)3-10-18-25-14(12-29-18)11-28-15-4-6-16(7-5-15)30(24,26)27/h1-10,12H,11H2,(H2,24,26,27)/b10-3+
InChIKeyMTHJUOFCPJHKKF-XCVCLJGOSA-N
MW482.45 g/mol
LogP5.73
Rot. Bonds7

About 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide

4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide (PubChem CID 131726505) has the molecular formula C18H15F5N2O4S2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
PubChem CID131726505
Molecular FormulaC18H15F5N2O4S2
Molecular Weight482.45 g/mol
Exact Mass482.04
IUPAC Name4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H15F5N2O4S2/c19-31(20,21,22,23)17-8-1-13(2-9-17)3-10-18-25-14(12-29-18)11-28-15-4-6-16(7-5-15)30(24,26)27/h1-10,12H,11H2,(H2,24,26,27)/b10-3+
InChIKeyMTHJUOFCPJHKKF-XCVCLJGOSA-N
XLogP5.73
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The IUPAC name of 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide (CID 131726505) is 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The InChIKey is MTHJUOFCPJHKKF-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H15F5N2O4S2/c19-31(20,21,22,23)17-8-1-13(2-9-17)3-10-18-25-14(12-29-18)11-28-15-4-6-16(7-5-15)30(24,26)27/h1-10,12H,11H2,(H2,24,26,27)/b10-3+.
What are the key properties of 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide has a molecular weight of 482.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 131726505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).