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

C17H15BrFN3O4S — CID 59763944

IUPAC[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C17H15BrFN3O4S/c1-22-15(23)17(21-16(22)20,11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9H,1-2H3,(H2,20,21)
InChIKeyJBVBCCFSDJSHAC-UHFFFAOYSA-N
MW456.29 g/mol
LogP1.96
Rot. Bonds4

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

[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 59763944) has the molecular formula C17H15BrFN3O4S and a molecular weight of 456.29 g/mol. Its IUPAC name is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID59763944
Molecular FormulaC17H15BrFN3O4S
Molecular Weight456.29 g/mol
Exact Mass455.00
IUPAC Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C17H15BrFN3O4S/c1-22-15(23)17(21-16(22)20,11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9H,1-2H3,(H2,20,21)
InChIKeyJBVBCCFSDJSHAC-UHFFFAOYSA-N
XLogP1.96
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 51.96
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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Related Compounds

(5R)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
CID 16113755
(5S)-2-amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 16113756
(5R)-2-Amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
CID 16113757
(5S)-2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 16114064
[3-(2-Amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate
CID 16750261
[4-[2-Amino-4-[3-(5-fluoro-2-methylphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 16750374
4-[2-Amino-4-(3-cyclohex-1-en-1-yl-4-fluorophenyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 24987295
4-[2-Amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 24987297
4-(2-Amino-4-{3-[(E)-2-cyclopropylvinyl]-4-fluorophenyl}-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)phenyl methanesulfonate
CID 24991391
4-{2-Amino-4-[3-(2-cyclopropylethyl)-4-fluorophenyl]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl}phenyl methanesulfonate
CID 24991392
2-Amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063365
2-Amino-5-(3-bromophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
CID 25071483

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 59763944) is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=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-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is JBVBCCFSDJSHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O4S/c1-22-15(23)17(21-16(22)20,11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9H,1-2H3,(H2,20,21).
What are the key properties of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 456.29 g/mol, XLogP of 1.96, 4 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-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59763944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).