N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C27H25N5O6S2 — CID 100644064

About N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100644064) has the molecular formula C27H25N5O6S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 100644064
• Molecular Formula: C27H25N5O6S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.12
• IUPAC Name: N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)o1
• InChI: InChI=1S/C27H25N5O6S2/c1-16-14-17(8-10-20(16)30-40(3,35)36)31-26(25(29-27(31)39)21-6-4-5-13-28-21)23-12-11-22(38-23)19-9-7-18(32(33)34)15-24(19)37-2/h4-15,25-26,30H,1-3H3,(H,29,39)/t25-,26+/m1/s1
• InChIKey: ZHNNMLAIEIWKOU-FTJBHMTQSA-N
• XLogP: 5.12
• TPSA: 139.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100644064) is N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)o1.

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

The InChIKey is ZHNNMLAIEIWKOU-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25N5O6S2/c1-16-14-17(8-10-20(16)30-40(3,35)36)31-26(25(29-27(31)39)21-6-4-5-13-28-21)23-12-11-22(38-23)19-9-7-18(32(33)34)15-24(19)37-2/h4-15,25-26,30H,1-3H3,(H,29,39)/t25-,26+/m1/s1.

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

N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 579.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100644064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).