[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate

C22H16BrFN2O4S2 — CID 87720440

IUPAC[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
SMILESO=C1NC(=S)NC1(Cc1ccc(F)c(Br)c1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16BrFN2O4S2/c23-18-12-14(6-11-19(18)24)13-22(20(27)25-21(31)26-22)15-7-9-16(10-8-15)30-32(28,29)17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,26,27,31)
InChIKeyUZJJBEQTKSZTRB-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.80
Rot. Bonds6

About [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate

[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate (PubChem CID 87720440) has the molecular formula C22H16BrFN2O4S2 and a molecular weight of 535.42 g/mol. Its IUPAC name is [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
PubChem CID87720440
Molecular FormulaC22H16BrFN2O4S2
Molecular Weight535.42 g/mol
Exact Mass533.97
IUPAC Name[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
SMILESO=C1NC(=S)NC1(Cc1ccc(F)c(Br)c1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16BrFN2O4S2/c23-18-12-14(6-11-19(18)24)13-22(20(27)25-21(31)26-22)15-7-9-16(10-8-15)30-32(28,29)17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,26,27,31)
InChIKeyUZJJBEQTKSZTRB-UHFFFAOYSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate (CID 87720440) is [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate is O=C1NC(=S)NC1(Cc1ccc(F)c(Br)c1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The InChIKey is UZJJBEQTKSZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O4S2/c23-18-12-14(6-11-19(18)24)13-22(20(27)25-21(31)26-22)15-7-9-16(10-8-15)30-32(28,29)17-4-2-1-3-5-17/h1-12H,13H2,(H2,25,26,27,31).
What are the key properties of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate has a molecular weight of 535.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 87720440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).