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

C18H17BrFN3O4S — CID 59763892

IUPAC[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C18H17BrFN3O4S/c1-3-23-16(24)18(22-17(23)21,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)27-28(2,25)26/h4-10H,3H2,1-2H3,(H2,21,22)
InChIKeyZGZZKDBCVSEOTO-UHFFFAOYSA-N
MW470.32 g/mol
LogP2.35
Rot. Bonds5

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

[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 59763892) has the molecular formula C18H17BrFN3O4S and a molecular weight of 470.32 g/mol. Its IUPAC name is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID59763892
Molecular FormulaC18H17BrFN3O4S
Molecular Weight470.32 g/mol
Exact Mass469.01
IUPAC Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C18H17BrFN3O4S/c1-3-23-16(24)18(22-17(23)21,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)27-28(2,25)26/h4-10H,3H2,1-2H3,(H2,21,22)
InChIKeyZGZZKDBCVSEOTO-UHFFFAOYSA-N
XLogP2.35
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 52.35
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-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 59763892) is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is ZGZZKDBCVSEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O4S/c1-3-23-16(24)18(22-17(23)21,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)27-28(2,25)26/h4-10H,3H2,1-2H3,(H2,21,22).
What are the key properties of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 470.32 g/mol, XLogP of 2.35, 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-bromo-4-fluorophenyl)-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59763892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).