[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C22H22FN3O4S — CID 24991391

IUPAC[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(/C=C/C3CC3)c2)N=C1N
InChIInChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,16-7-10-18(11-8-16)30-31(2,28)29)17-9-12-19(23)15(13-17)6-5-14-3-4-14/h5-14H,3-4H2,1-2H3,(H2,24,25)/b6-5+
InChIKeyJENASRMSCIPYAK-AATRIKPKSA-N
MW443.50 g/mol
LogP2.62
Rot. Bonds6

About [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24991391) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24991391
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(/C=C/C3CC3)c2)N=C1N
InChIInChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,16-7-10-18(11-8-16)30-31(2,28)29)17-9-12-19(23)15(13-17)6-5-14-3-4-14/h5-14H,3-4H2,1-2H3,(H2,24,25)/b6-5+
InChIKeyJENASRMSCIPYAK-AATRIKPKSA-N
XLogP2.62
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.62
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-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24991391) is [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(/C=C/C3CC3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is JENASRMSCIPYAK-AATRIKPKSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,16-7-10-18(11-8-16)30-31(2,28)29)17-9-12-19(23)15(13-17)6-5-14-3-4-14/h5-14H,3-4H2,1-2H3,(H2,24,25)/b6-5+.
What are the key properties of [4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 443.50 g/mol, XLogP of 2.62, 6 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-[(E)-2-cyclopropylethenyl]-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).