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

C26H23BrN4O3S2 — CID 133208064

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

N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 133208064) has the molecular formula C26H23BrN4O3S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 133208064
• Molecular Formula: C26H23BrN4O3S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.04
• IUPAC Name: N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(Br)cc3)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H23BrN4O3S2/c1-16-15-19(10-11-20(16)30-36(2,32)33)31-25(24(29-26(31)35)21-5-3-4-14-28-21)23-13-12-22(34-23)17-6-8-18(27)9-7-17/h3-15,24-25,30H,1-2H3,(H,29,35)
• InChIKey: QWTZVFMVCGDXMN-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-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 133208064) is N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(Br)cc3)o2)ccc1NS(C)(=O)=O.

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

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

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

N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]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-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 133208064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).