N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C28H30N6O2S2 — CID 133208032

About N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 133208032) has the molecular formula C28H30N6O2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 133208032
• Molecular Formula: C28H30N6O2S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ncccc3C)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C28H30N6O2S2/c1-17-9-8-14-30-27(17)33-19(3)16-22(20(33)4)26-25(24-10-6-7-13-29-24)31-28(37)34(26)21-11-12-23(18(2)15-21)32-38(5,35)36/h6-16,25-26,32H,1-5H3,(H,31,37)
• InChIKey: MRBOCRMCRYBPRJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 133208032) is N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ncccc3C)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The InChIKey is MRBOCRMCRYBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S2/c1-17-9-8-14-30-27(17)33-19(3)16-22(20(33)4)26-25(24-10-6-7-13-29-24)31-28(37)34(26)21-11-12-23(18(2)15-21)32-38(5,35)36/h6-16,25-26,32H,1-5H3,(H,31,37).

What are the key properties of N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 546.72 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 133208032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).