N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C25H20BrFN4O3S2 — CID 100620552

About N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100620552) has the molecular formula C25H20BrFN4O3S2 and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100620552
• Molecular Formula: C25H20BrFN4O3S2
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.01
• IUPAC Name: N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)cc1
• InChI: InChI=1S/C25H20BrFN4O3S2/c1-36(32,33)30-16-6-8-17(9-7-16)31-24(23(29-25(31)35)20-4-2-3-13-28-20)22-12-11-21(34-22)18-10-5-15(26)14-19(18)27/h2-14,23-24,30H,1H3,(H,29,35)/t23-,24+/m1/s1
• InChIKey: SYFKQWBXMLGMBB-RPWUZVMVSA-N
• XLogP: 5.79
• 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	587.50
LogP ≤ 5	5.79
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-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100620552) is N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3F)o2)cc1.

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

The InChIKey is SYFKQWBXMLGMBB-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H20BrFN4O3S2/c1-36(32,33)30-16-6-8-17(9-7-16)31-24(23(29-25(31)35)20-4-2-3-13-28-20)22-12-11-21(34-22)18-10-5-15(26)14-19(18)27/h2-14,23-24,30H,1H3,(H,29,35)/t23-,24+/m1/s1.

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

N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 587.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100620552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).