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

C25H24N6O3S2 — CID 100624454

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

N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100624454) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[2-methoxy-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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100624454
• Molecular Formula: C25H24N6O3S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C25H24N6O3S2/c1-34-22-16-18(8-9-19(22)29-36(2,32)33)31-24(23(28-25(31)35)20-6-3-4-12-27-20)21-7-5-15-30(21)17-10-13-26-14-11-17/h3-16,23-24,29H,1-2H3,(H,28,35)/t23-,24+/m1/s1
• InChIKey: OQLVWIVRBJQSKB-RPWUZVMVSA-N
• XLogP: 3.82
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100624454) is N-[2-methoxy-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-methoxy-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-methoxy-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O.

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

The InChIKey is OQLVWIVRBJQSKB-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-34-22-16-18(8-9-19(22)29-36(2,32)33)31-24(23(28-25(31)35)20-6-3-4-12-27-20)21-7-5-15-30(21)17-10-13-26-14-11-17/h3-16,23-24,29H,1-2H3,(H,28,35)/t23-,24+/m1/s1.

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

N-[2-methoxy-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 520.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-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 100624454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).