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

C26H24N4O4S2 — CID 100652697

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

N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100652697) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100652697
• Molecular Formula: C26H24N4O4S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.12
• IUPAC Name: N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C26H24N4O4S2/c1-33-22-12-11-18(16-20(22)29-36(2,31)32)30-25(24(28-26(30)35)19-10-6-7-15-27-19)23-14-13-21(34-23)17-8-4-3-5-9-17/h3-16,24-25,29H,1-2H3,(H,28,35)/t24-,25+/m1/s1
• InChIKey: LKODJXCTNDMUAF-RPBOFIJWSA-N
• XLogP: 4.90
• TPSA: 96.70 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	520.64
LogP ≤ 5	4.90
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-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100652697) is N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3)o2)cc1NS(C)(=O)=O.

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

The InChIKey is LKODJXCTNDMUAF-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-33-22-12-11-18(16-20(22)29-36(2,31)32)30-25(24(28-26(30)35)19-10-6-7-15-27-19)23-14-13-21(34-23)17-8-4-3-5-9-17/h3-16,24-25,29H,1-2H3,(H,28,35)/t24-,25+/m1/s1.

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

N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 520.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100652697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).