N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide

C32H26Cl2N4O5S — CID 99655400

About N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide

N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide (PubChem CID 99655400) has the molecular formula C32H26Cl2N4O5S and a molecular weight of 649.56 g/mol. Its IUPAC name is N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide
• PubChem CID: 99655400
• Molecular Formula: C32H26Cl2N4O5S
• Molecular Weight: 649.56 g/mol
• Exact Mass: 648.10
• IUPAC Name: N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(/C=N/NC(=O)C(=O)Nc3cccc4ccccc34)o2)Cc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C32H26Cl2N4O5S/c1-21-9-15-27(16-10-21)44(41,42)38(19-23-11-12-24(33)17-29(23)34)20-26-14-13-25(43-26)18-35-37-32(40)31(39)36-30-8-4-6-22-5-2-3-7-28(22)30/h2-18H,19-20H2,1H3,(H,36,39)(H,37,40)/b35-18+
• InChIKey: JQDGHIUWFYNFQE-MWBNBJEGSA-N
• XLogP: 6.53
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.56
LogP ≤ 5	6.53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide?

The IUPAC name of N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide (CID 99655400) is N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide.

What is the SMILES notation for N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide?

The canonical SMILES for N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(/C=N/NC(=O)C(=O)Nc3cccc4ccccc34)o2)Cc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide?

The InChIKey is JQDGHIUWFYNFQE-MWBNBJEGSA-N. The full InChI is InChI=1S/C32H26Cl2N4O5S/c1-21-9-15-27(16-10-21)44(41,42)38(19-23-11-12-24(33)17-29(23)34)20-26-14-13-25(43-26)18-35-37-32(40)31(39)36-30-8-4-6-22-5-2-3-7-28(22)30/h2-18H,19-20H2,1H3,(H,36,39)(H,37,40)/b35-18+.

What are the key properties of N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide?

N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide has a molecular weight of 649.56 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-naphthalen-1-yloxamide is sourced from PubChem (CID 99655400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).