N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C26H25N5O3S2 — CID 133208046

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

N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 133208046) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 133208046
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(O)cc2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H25N5O3S2/c1-17-16-19(10-13-21(17)29-36(2,33)34)31-25(24(28-26(31)35)22-6-3-4-14-27-22)23-7-5-15-30(23)18-8-11-20(32)12-9-18/h3-16,24-25,29,32H,1-2H3,(H,28,35)
• InChIKey: MDNLYNPFXXHWDK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
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-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 133208046) is N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(O)cc2)ccc1NS(C)(=O)=O.

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

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

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

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

Where does this data come from?

All data for N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 133208046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).