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

C22H16BrFN2O4S2 — CID 59763937

IUPAC[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C22H16BrFN2O4S2/c1-26-20(27)22(25-21(26)31,15-10-11-19(24)18(23)13-15)14-6-5-7-16(12-14)30-32(28,29)17-8-3-2-4-9-17/h2-13H,1H3,(H,25,31)
InChIKeyCHXGCOIXILKYKN-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.95
Rot. Bonds5

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

[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate (PubChem CID 59763937) has the molecular formula C22H16BrFN2O4S2 and a molecular weight of 535.42 g/mol. Its IUPAC name is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
PubChem CID59763937
Molecular FormulaC22H16BrFN2O4S2
Molecular Weight535.42 g/mol
Exact Mass533.97
IUPAC Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C22H16BrFN2O4S2/c1-26-20(27)22(25-21(26)31,15-10-11-19(24)18(23)13-15)14-6-5-7-16(12-14)30-32(28,29)17-8-3-2-4-9-17/h2-13H,1H3,(H,25,31)
InChIKeyCHXGCOIXILKYKN-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate (CID 59763937) is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate is CN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(Br)c2)NC1=S.
What is the InChIKey of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
The InChIKey is CHXGCOIXILKYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O4S2/c1-26-20(27)22(25-21(26)31,15-10-11-19(24)18(23)13-15)14-6-5-7-16(12-14)30-32(28,29)17-8-3-2-4-9-17/h2-13H,1H3,(H,25,31).
What are the key properties of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate?
[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate has a molecular weight of 535.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 59763937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).