[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid

C17H16BrN3O4S — CID 90849888

IUPAC[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cccc(CS(=O)(=O)O)c2)N=C1N
InChIInChI=1S/C17H16BrN3O4S/c1-21-15(22)17(20-16(21)19,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-26(23,24)25/h2-9H,10H2,1H3,(H2,19,20)(H,23,24,25)
InChIKeyHPULVRIZZMLLLL-UHFFFAOYSA-N
MW438.30 g/mol
LogP1.87
Rot. Bonds4

About [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid

[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (PubChem CID 90849888) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
PubChem CID90849888
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cccc(CS(=O)(=O)O)c2)N=C1N
InChIInChI=1S/C17H16BrN3O4S/c1-21-15(22)17(20-16(21)19,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-26(23,24)25/h2-9H,10H2,1H3,(H2,19,20)(H,23,24,25)
InChIKeyHPULVRIZZMLLLL-UHFFFAOYSA-N
XLogP1.87
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 174572032
2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one
CID 25063366
2-amino-5-(3-bromophenyl)-3-methyl-5-(5-methylthiophen-3-yl)imidazol-4-one
CID 143389257
2-amino-5-(3-bromophenyl)-3-methyl-5-(5-propanoyl-1H-pyrrol-3-yl)imidazol-4-one
CID 59772698
4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile
CID 15949463
methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 59772738
[3-[3-[2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonic acid
CID 91533265
2-amino-5-[2-(3-bromophenyl)ethyl]-3-methyl-5-phenylimidazol-4-one
CID 25063825
3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
CID 87746366
1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid
CID 87749488
2-amino-3-methyl-5-[3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-5-phenylimidazol-4-one
CID 146716425
(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one
CID 70136463

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The IUPAC name of [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (CID 90849888) is [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.
What is the SMILES notation for [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The canonical SMILES for [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is CN1C(=O)C(c2cccc(Br)c2)(c2cccc(CS(=O)(=O)O)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The InChIKey is HPULVRIZZMLLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c1-21-15(22)17(20-16(21)19,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-26(23,24)25/h2-9H,10H2,1H3,(H2,19,20)(H,23,24,25).
What are the key properties of [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
[3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid has a molecular weight of 438.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is sourced from PubChem (CID 90849888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).