[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate

C26H26FN3O5S — CID 24986215

IUPAC[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCOc1cccc(-c2cc(C3(c4cccc(OS(=O)(=O)C(C)C)c4)N=C(N)N(C)C3=O)ccc2F)c1
InChIInChI=1S/C26H26FN3O5S/c1-16(2)36(32,33)35-21-10-6-8-18(14-21)26(24(31)30(3)25(28)29-26)19-11-12-23(27)22(15-19)17-7-5-9-20(13-17)34-4/h5-16H,1-4H3,(H2,28,29)
InChIKeyFYPJMYCRUAIOQD-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.65
Rot. Bonds7

About [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate

[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (PubChem CID 24986215) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
PubChem CID24986215
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCOc1cccc(-c2cc(C3(c4cccc(OS(=O)(=O)C(C)C)c4)N=C(N)N(C)C3=O)ccc2F)c1
InChIInChI=1S/C26H26FN3O5S/c1-16(2)36(32,33)35-21-10-6-8-18(14-21)26(24(31)30(3)25(28)29-26)19-11-12-23(27)22(15-19)17-7-5-9-20(13-17)34-4/h5-16H,1-4H3,(H2,28,29)
InChIKeyFYPJMYCRUAIOQD-UHFFFAOYSA-N
XLogP3.65
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.65
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 [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The IUPAC name of [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (CID 24986215) is [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The canonical SMILES for [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is COc1cccc(-c2cc(C3(c4cccc(OS(=O)(=O)C(C)C)c4)N=C(N)N(C)C3=O)ccc2F)c1.
What is the InChIKey of [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The InChIKey is FYPJMYCRUAIOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-16(2)36(32,33)35-21-10-6-8-18(14-21)26(24(31)30(3)25(28)29-26)19-11-12-23(27)22(15-19)17-7-5-9-20(13-17)34-4/h5-16H,1-4H3,(H2,28,29).
What are the key properties of [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
[3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate has a molecular weight of 511.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 24986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).