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

C19H19BrFN3O4S — CID 59763889

IUPAC[3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C19H19BrFN3O4S/c1-3-9-29(26,27)28-14-6-4-5-12(10-14)19(17(25)24(2)18(22)23-19)13-7-8-16(21)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23)
InChIKeyXTLZIGJAGZGGMZ-UHFFFAOYSA-N
MW484.35 g/mol
LogP2.74
Rot. Bonds6

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

[3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 59763889) has the molecular formula C19H19BrFN3O4S and a molecular weight of 484.35 g/mol. Its IUPAC name is [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
PubChem CID59763889
Molecular FormulaC19H19BrFN3O4S
Molecular Weight484.35 g/mol
Exact Mass483.03
IUPAC Name[3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C19H19BrFN3O4S/c1-3-9-29(26,27)28-14-6-4-5-12(10-14)19(17(25)24(2)18(22)23-19)13-7-8-16(21)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23)
InChIKeyXTLZIGJAGZGGMZ-UHFFFAOYSA-N
XLogP2.74
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 52.74
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 [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 59763889) is [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is XTLZIGJAGZGGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O4S/c1-3-9-29(26,27)28-14-6-4-5-12(10-14)19(17(25)24(2)18(22)23-19)13-7-8-16(21)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23).
What are the key properties of [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
[3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 484.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 59763889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).