N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C26H26N6O2S2 — CID 100637207

About N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100637207) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100637207
• Molecular Formula: C26H26N6O2S2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H26N6O2S2/c1-18-15-20(10-11-21(18)30-36(2,33)34)32-25(24(29-26(32)35)22-8-3-4-13-28-22)23-9-6-14-31(23)17-19-7-5-12-27-16-19/h3-16,24-25,30H,17H2,1-2H3,(H,29,35)/t24-,25+/m0/s1
• InChIKey: RPLYOZSTVDDHGS-LOSJGSFVSA-N
• XLogP: 4.18
• TPSA: 92.15 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	518.67
LogP ≤ 5	4.18
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-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100637207) is N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is RPLYOZSTVDDHGS-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-18-15-20(10-11-21(18)30-36(2,33)34)32-25(24(29-26(32)35)22-8-3-4-13-28-22)23-9-6-14-31(23)17-19-7-5-12-27-16-19/h3-16,24-25,30H,17H2,1-2H3,(H,29,35)/t24-,25+/m0/s1.

What are the key properties of N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 518.67 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100637207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).