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

C25H24N6O2S2 — CID 100636366

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

N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100636366) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100636366
• Molecular Formula: C25H24N6O2S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C25H24N6O2S2/c1-17-16-19(8-9-20(17)29-35(2,32)33)31-24(23(28-25(31)34)21-6-3-4-12-27-21)22-7-5-15-30(22)18-10-13-26-14-11-18/h3-16,23-24,29H,1-2H3,(H,28,34)/t23-,24+/m1/s1
• InChIKey: SGPGHXWZHNJGCO-RPWUZVMVSA-N
• XLogP: 4.12
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.12
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-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100636366) is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O.

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

The InChIKey is SGPGHXWZHNJGCO-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c1-17-16-19(8-9-20(17)29-35(2,32)33)31-24(23(28-25(31)34)21-6-3-4-12-27-21)22-7-5-15-30(22)18-10-13-26-14-11-18/h3-16,23-24,29H,1-2H3,(H,28,34)/t23-,24+/m1/s1.

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

N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 504.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100636366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).