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

C25H21BrN4O3S2 — CID 100619752

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

N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100619752) has the molecular formula C25H21BrN4O3S2 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100619752
• Molecular Formula: C25H21BrN4O3S2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.02
• IUPAC Name: N-[4-[(4S,5S)-5-[5-(4-bromophenyl)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)cc3)o2)cc1
• InChI: InChI=1S/C25H21BrN4O3S2/c1-35(31,32)29-18-9-11-19(12-10-18)30-24(23(28-25(30)34)20-4-2-3-15-27-20)22-14-13-21(33-22)16-5-7-17(26)8-6-16/h2-15,23-24,29H,1H3,(H,28,34)/t23-,24-/m1/s1
• InChIKey: XCVNWXINMHKVIQ-DNQXCXABSA-N
• XLogP: 5.65
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.65
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,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100619752) is N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(4-bromophenyl)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)cc3)o2)cc1.

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

The InChIKey is XCVNWXINMHKVIQ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H21BrN4O3S2/c1-35(31,32)29-18-9-11-19(12-10-18)30-24(23(28-25(30)34)20-4-2-3-15-27-20)22-14-13-21(33-22)16-5-7-17(26)8-6-16/h2-15,23-24,29H,1H3,(H,28,34)/t23-,24-/m1/s1.

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

N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 569.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100619752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).