N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H23BrN4O3S2 — CID 133217235

About N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133217235) has the molecular formula C26H23BrN4O3S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133217235
• Molecular Formula: C26H23BrN4O3S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.04
• IUPAC Name: N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)cc3)o2)c(Br)c1
• InChI: InChI=1S/C26H23BrN4O3S2/c1-16-6-11-19(20(27)15-16)22-12-13-23(34-22)25-24(21-5-3-4-14-28-21)29-26(35)31(25)18-9-7-17(8-10-18)30-36(2,32)33/h3-15,24-25,30H,1-2H3,(H,29,35)
• InChIKey: YWFOPKXWBOHJJE-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133217235) is N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)cc3)o2)c(Br)c1.

What is the InChIKey of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is YWFOPKXWBOHJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3S2/c1-16-6-11-19(20(27)15-16)22-12-13-23(34-22)25-24(21-5-3-4-14-28-21)29-26(35)31(25)18-9-7-17(8-10-18)30-36(2,32)33/h3-15,24-25,30H,1-2H3,(H,29,35).

What are the key properties of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 583.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133217235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).