N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C27H26N4O4S2 — CID 100619846

About N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100619846) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100619846
• Molecular Formula: C27H26N4O4S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)cc3)o2)cc1
• InChI: InChI=1S/C27H26N4O4S2/c1-3-34-21-13-7-18(8-14-21)23-15-16-24(35-23)26-25(22-6-4-5-17-28-22)29-27(36)31(26)20-11-9-19(10-12-20)30-37(2,32)33/h4-17,25-26,30H,3H2,1-2H3,(H,29,36)/t25-,26-/m1/s1
• InChIKey: CGHNWMCDQGCHGG-CLJLJLNGSA-N
• XLogP: 5.29
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.29
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-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100619846) is N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)cc3)o2)cc1.

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

The InChIKey is CGHNWMCDQGCHGG-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-3-34-21-13-7-18(8-14-21)23-15-16-24(35-23)26-25(22-6-4-5-17-28-22)29-27(36)31(26)20-11-9-19(10-12-20)30-37(2,32)33/h4-17,25-26,30H,3H2,1-2H3,(H,29,36)/t25-,26-/m1/s1.

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

N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).