N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide

C23H20F3N5O5S2 — CID 69292205

IUPACN-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
SMILESO=S(c1ccc(C=Cc2nc(COc3ccc(S(=O)(=O)NCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C23H20F3N5O5S2/c24-23(25,26)37(32)20-6-1-17(2-7-20)3-10-22-29-18(16-36-22)15-35-19-4-8-21(9-5-19)38(33,34)28-12-14-31-13-11-27-30-31/h1-11,13,16,28H,12,14-15H2
InChIKeyWVVGEWFLXCRURL-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.62
Rot. Bonds11

About N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide

N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide (PubChem CID 69292205) has the molecular formula C23H20F3N5O5S2 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
PubChem CID69292205
Molecular FormulaC23H20F3N5O5S2
Molecular Weight567.57 g/mol
Exact Mass567.09
IUPAC NameN-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
SMILESO=S(c1ccc(C=Cc2nc(COc3ccc(S(=O)(=O)NCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C23H20F3N5O5S2/c24-23(25,26)37(32)20-6-1-17(2-7-20)3-10-22-29-18(16-36-22)15-35-19-4-8-21(9-5-19)38(33,34)28-12-14-31-13-11-27-30-31/h1-11,13,16,28H,12,14-15H2
InChIKeyWVVGEWFLXCRURL-UHFFFAOYSA-N
XLogP3.62
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The IUPAC name of N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide (CID 69292205) is N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The canonical SMILES for N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide is O=S(c1ccc(C=Cc2nc(COc3ccc(S(=O)(=O)NCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
The InChIKey is WVVGEWFLXCRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O5S2/c24-23(25,26)37(32)20-6-1-17(2-7-20)3-10-22-29-18(16-36-22)15-35-19-4-8-21(9-5-19)38(33,34)28-12-14-31-13-11-27-30-31/h1-11,13,16,28H,12,14-15H2.
What are the key properties of N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide?
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide has a molecular weight of 567.57 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 69292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).