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

C26H24N4O4S3 — CID 100631862

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

N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100631862) has the molecular formula C26H24N4O4S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100631862
• Molecular Formula: C26H24N4O4S3
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.10
• IUPAC Name: N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H24N4O4S3/c1-33-22-16-17(11-12-19(22)29-37(2,31)32)30-25(24(28-26(30)35)20-10-6-7-15-27-20)21-13-14-23(34-21)36-18-8-4-3-5-9-18/h3-16,24-25,29H,1-2H3,(H,28,35)/t24-,25+/m1/s1
• InChIKey: ASVMBLYELANRHN-RPBOFIJWSA-N
• XLogP: 5.38
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.38
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)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100631862) is N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)ccc1NS(C)(=O)=O.

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

The InChIKey is ASVMBLYELANRHN-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H24N4O4S3/c1-33-22-16-17(11-12-19(22)29-37(2,31)32)30-25(24(28-26(30)35)20-10-6-7-15-27-20)21-13-14-23(34-21)36-18-8-4-3-5-9-18/h3-16,24-25,29H,1-2H3,(H,28,35)/t24-,25+/m1/s1.

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

N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 552.70 g/mol, XLogP of 5.38, 8 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)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).