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

C23H24FN3O4S — CID 24987295

IUPAC[4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3=CCCCC3)c2)N=C1N
InChIInChI=1S/C23H24FN3O4S/c1-27-21(28)23(26-22(27)25,16-8-11-18(12-9-16)31-32(2,29)30)17-10-13-20(24)19(14-17)15-6-4-3-5-7-15/h6,8-14H,3-5,7H2,1-2H3,(H2,25,26)
InChIKeyPVXUNWFQHRPXJU-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.15
Rot. Bonds5

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

[4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24987295) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24987295
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name[4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3=CCCCC3)c2)N=C1N
InChIInChI=1S/C23H24FN3O4S/c1-27-21(28)23(26-22(27)25,16-8-11-18(12-9-16)31-32(2,29)30)17-10-13-20(24)19(14-17)15-6-4-3-5-7-15/h6,8-14H,3-5,7H2,1-2H3,(H2,25,26)
InChIKeyPVXUNWFQHRPXJU-UHFFFAOYSA-N
XLogP3.15
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.15
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-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24987295) is [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3=CCCCC3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is PVXUNWFQHRPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-27-21(28)23(26-22(27)25,16-8-11-18(12-9-16)31-32(2,29)30)17-10-13-20(24)19(14-17)15-6-4-3-5-7-15/h6,8-14H,3-5,7H2,1-2H3,(H2,25,26).
What are the key properties of [4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 457.53 g/mol, XLogP of 3.15, 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-(cyclohexen-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24987295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).