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

C22H17BrFN3O4S — CID 59763941

IUPAC[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C22H17BrFN3O4S/c1-27-20(28)22(26-21(27)25,15-9-12-19(24)18(23)13-15)14-7-10-16(11-8-14)31-32(29,30)17-5-3-2-4-6-17/h2-13H,1H3,(H2,25,26)
InChIKeyLVMRYIHDPRWHHS-UHFFFAOYSA-N
MW518.36 g/mol
LogP3.39
Rot. Bonds5

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

[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate (PubChem CID 59763941) has the molecular formula C22H17BrFN3O4S and a molecular weight of 518.36 g/mol. Its IUPAC name is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
PubChem CID59763941
Molecular FormulaC22H17BrFN3O4S
Molecular Weight518.36 g/mol
Exact Mass517.01
IUPAC Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)(c2ccc(F)c(Br)c2)N=C1N
InChIInChI=1S/C22H17BrFN3O4S/c1-27-20(28)22(26-21(27)25,15-9-12-19(24)18(23)13-15)14-7-10-16(11-8-14)31-32(29,30)17-5-3-2-4-6-17/h2-13H,1H3,(H2,25,26)
InChIKeyLVMRYIHDPRWHHS-UHFFFAOYSA-N
XLogP3.39
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 53.39
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-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate (CID 59763941) is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)c3ccccc3)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] benzenesulfonate?
The InChIKey is LVMRYIHDPRWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O4S/c1-27-20(28)22(26-21(27)25,15-9-12-19(24)18(23)13-15)14-7-10-16(11-8-14)31-32(29,30)17-5-3-2-4-6-17/h2-13H,1H3,(H2,25,26).
What are the key properties of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate has a molecular weight of 518.36 g/mol, XLogP of 3.39, 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-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 59763941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).