N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H26N6O3S2 — CID 133208229

About N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133208229) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133208229
• Molecular Formula: C26H26N6O3S2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C26H26N6O3S2/c1-35-23-12-11-19(16-21(23)30-37(2,33)34)32-25(24(29-26(32)36)20-9-4-6-14-28-20)22-10-7-15-31(22)17-18-8-3-5-13-27-18/h3-16,24-25,30H,17H2,1-2H3,(H,29,36)
• InChIKey: SLSJSJDHWVJWEZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133208229) is N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is SLSJSJDHWVJWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-35-23-12-11-19(16-21(23)30-37(2,33)34)32-25(24(29-26(32)36)20-9-4-6-14-28-20)22-10-7-15-31(22)17-18-8-3-5-13-27-18/h3-16,24-25,30H,17H2,1-2H3,(H,29,36).

What are the key properties of N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 534.67 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).