N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H25N5O3S2 — CID 133207919

About N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133207919) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133207919
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(-c3ccccc3)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H25N5O3S2/c1-34-23-16-20(11-12-21(23)29-36(2,32)33)31-25(24(28-26(31)35)22-10-6-7-14-27-22)18-13-15-30(17-18)19-8-4-3-5-9-19/h3-17,24-25,29H,1-2H3,(H,28,35)
• InChIKey: DPHJWPSHVPFNKG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133207919) is N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(-c3ccccc3)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is DPHJWPSHVPFNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c1-34-23-16-20(11-12-21(23)29-36(2,32)33)31-25(24(28-26(31)35)22-10-6-7-14-27-22)18-13-15-30(17-18)19-8-4-3-5-9-19/h3-17,24-25,29H,1-2H3,(H,28,35).

What are the key properties of N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 519.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133207919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).