[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C25H24FN3O5S — CID 24986233

IUPAC[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(OC)c3)c2)N=C1N
InChIInChI=1S/C25H24FN3O5S/c1-4-29-23(30)25(28-24(29)27,17-8-11-19(12-9-17)34-35(3,31)32)18-10-13-22(26)21(15-18)16-6-5-7-20(14-16)33-2/h5-15H,4H2,1-3H3,(H2,27,28)
InChIKeyYFCUFIWQYZDNNO-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.26
Rot. Bonds7

About [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986233) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986233
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Name[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(OC)c3)c2)N=C1N
InChIInChI=1S/C25H24FN3O5S/c1-4-29-23(30)25(28-24(29)27,17-8-11-19(12-9-17)34-35(3,31)32)18-10-13-22(26)21(15-18)16-6-5-7-20(14-16)33-2/h5-15H,4H2,1-3H3,(H2,27,28)
InChIKeyYFCUFIWQYZDNNO-UHFFFAOYSA-N
XLogP3.26
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986233) is [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(OC)c3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is YFCUFIWQYZDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-4-29-23(30)25(28-24(29)27,17-8-11-19(12-9-17)34-35(3,31)32)18-10-13-22(26)21(15-18)16-6-5-7-20(14-16)33-2/h5-15H,4H2,1-3H3,(H2,27,28).
What are the key properties of [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 497.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-1-ethyl-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).