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

C26H23FN4O4S — CID 87681605

IUPAC[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-22-10-8-20(9-11-22)26(24(32)31(2)25(29)30-26)21-6-4-5-17(15-21)18-7-12-23(27)19(14-18)16-28/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30)
InChIKeyZSWFJNYQJRANMM-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.51
Rot. Bonds7

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

[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 87681605) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
PubChem CID87681605
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-22-10-8-20(9-11-22)26(24(32)31(2)25(29)30-26)21-6-4-5-17(15-21)18-7-12-23(27)19(14-18)16-28/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30)
InChIKeyZSWFJNYQJRANMM-UHFFFAOYSA-N
XLogP3.51
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.51
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-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 87681605) is [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is ZSWFJNYQJRANMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-3-13-36(33,34)35-22-10-8-20(9-11-22)26(24(32)31(2)25(29)30-26)21-6-4-5-17(15-21)18-7-12-23(27)19(14-18)16-28/h4-12,14-15H,3,13H2,1-2H3,(H2,29,30).
What are the key properties of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 506.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87681605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).