ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C31H30N4O7S — CID 98075359

About ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 98075359) has the molecular formula C31H30N4O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• PubChem CID: 98075359
• Molecular Formula: C31H30N4O7S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.18
• IUPAC Name: ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1
• InChI: InChI=1S/C31H30N4O7S/c1-3-41-31(38)24-11-13-25(14-12-24)33-29(36)30(37)34-32-19-26-15-16-27(42-26)21-35(20-23-7-5-4-6-8-23)43(39,40)28-17-9-22(2)10-18-28/h4-19H,3,20-21H2,1-2H3,(H,33,36)(H,34,37)/b32-19+
• InChIKey: VGPKNYWMPKJROE-BIZUNTBRSA-N
• XLogP: 4.24
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 98075359) is ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1.

What is the InChIKey of ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The InChIKey is VGPKNYWMPKJROE-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H30N4O7S/c1-3-41-31(38)24-11-13-25(14-12-24)33-29(36)30(37)34-32-19-26-15-16-27(42-26)21-35(20-23-7-5-4-6-8-23)43(39,40)28-17-9-22(2)10-18-28/h4-19H,3,20-21H2,1-2H3,(H,33,36)(H,34,37)/b32-19+.

What are the key properties of ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 602.67 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 98075359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).