ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C27H24N4O6S — CID 6040364

About ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6040364) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 6040364
• Molecular Formula: C27H24N4O6S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.14
• IUPAC Name: ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3ccccn3)S(=O)(=O)c3ccccc3)o2)cc1
• InChI: InChI=1S/C27H24N4O6S/c1-2-36-27(33)21-13-11-20(12-14-21)24-16-15-22(37-24)18-29-30-26(32)19-31(25-10-6-7-17-28-25)38(34,35)23-8-4-3-5-9-23/h3-18H,2,19H2,1H3,(H,30,32)/b29-18-
• InChIKey: DYLCOCNRCZGKIK-MIXAMLLLSA-N
• XLogP: 3.86
• TPSA: 131.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6040364) is ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3ccccn3)S(=O)(=O)c3ccccc3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is DYLCOCNRCZGKIK-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-2-36-27(33)21-13-11-20(12-14-21)24-16-15-22(37-24)18-29-30-26(32)19-31(25-10-6-7-17-28-25)38(34,35)23-8-4-3-5-9-23/h3-18H,2,19H2,1H3,(H,30,32)/b29-18-.

What are the key properties of ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 532.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6040364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).