N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide

C24H23ClN4O5S — CID 94839800

About N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide

N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 94839800) has the molecular formula C24H23ClN4O5S and a molecular weight of 514.99 g/mol. Its IUPAC name is N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
• PubChem CID: 94839800
• Molecular Formula: C24H23ClN4O5S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.11
• IUPAC Name: N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
• SMILES: C=CCNC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1
• InChI: InChI=1S/C24H23ClN4O5S/c1-2-14-26-23(30)24(31)28-27-15-20-12-13-21(34-20)17-29(16-18-8-10-19(25)11-9-18)35(32,33)22-6-4-3-5-7-22/h2-13,15H,1,14,16-17H2,(H,26,30)(H,28,31)/b27-15+
• InChIKey: YYKZSAXAAZPPEW-JFLMPSFJSA-N
• XLogP: 3.08
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?

The IUPAC name of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide (CID 94839800) is N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide.

What is the SMILES notation for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?

The canonical SMILES for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1.

What is the InChIKey of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?

The InChIKey is YYKZSAXAAZPPEW-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H23ClN4O5S/c1-2-14-26-23(30)24(31)28-27-15-20-12-13-21(34-20)17-29(16-18-8-10-19(25)11-9-18)35(32,33)22-6-4-3-5-7-22/h2-13,15H,1,14,16-17H2,(H,26,30)(H,28,31)/b27-15+.

What are the key properties of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?

N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 514.99 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 94839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).