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

C24H22FN3O4S — CID 16750374

IUPAC[4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCc1ccc(F)cc1-c1cccc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H22FN3O4S/c1-15-7-10-19(25)14-21(15)16-5-4-6-18(13-16)24(22(29)28(2)23(26)27-24)17-8-11-20(12-9-17)32-33(3,30)31/h4-14H,1-3H3,(H2,26,27)
InChIKeyKWGZJGFSZLHWGZ-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.17
Rot. Bonds5

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

[4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 16750374) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID16750374
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name[4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCc1ccc(F)cc1-c1cccc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H22FN3O4S/c1-15-7-10-19(25)14-21(15)16-5-4-6-18(13-16)24(22(29)28(2)23(26)27-24)17-8-11-20(12-9-17)32-33(3,30)31/h4-14H,1-3H3,(H2,26,27)
InChIKeyKWGZJGFSZLHWGZ-UHFFFAOYSA-N
XLogP3.17
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 16750374) is [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is Cc1ccc(F)cc1-c1cccc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is KWGZJGFSZLHWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-15-7-10-19(25)14-21(15)16-5-4-6-18(13-16)24(22(29)28(2)23(26)27-24)17-8-11-20(12-9-17)32-33(3,30)31/h4-14H,1-3H3,(H2,26,27).
What are the key properties of [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 467.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 16750374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).