N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide

C28H22Cl4N4O5S — CID 99655386

About N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide

N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (PubChem CID 99655386) has the molecular formula C28H22Cl4N4O5S and a molecular weight of 668.39 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• PubChem CID: 99655386
• Molecular Formula: C28H22Cl4N4O5S
• Molecular Weight: 668.39 g/mol
• Exact Mass: 666.01
• IUPAC Name: N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1
• InChI: InChI=1S/C28H22Cl4N4O5S/c1-17-2-7-24(8-3-17)42(39,40)36(15-18-4-9-25(31)26(32)10-18)16-23-6-5-22(41-23)14-33-35-28(38)27(37)34-21-12-19(29)11-20(30)13-21/h2-14H,15-16H2,1H3,(H,34,37)(H,35,38)/b33-14+
• InChIKey: JSJDHDHWVQHGAO-ZHSUKTGHSA-N
• XLogP: 6.68
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.39
LogP ≤ 5	6.68
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-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide?

The IUPAC name of N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (CID 99655386) is N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

What is the SMILES notation for N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide?

The canonical SMILES for N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1.

What is the InChIKey of N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide?

The InChIKey is JSJDHDHWVQHGAO-ZHSUKTGHSA-N. The full InChI is InChI=1S/C28H22Cl4N4O5S/c1-17-2-7-24(8-3-17)42(39,40)36(15-18-4-9-25(31)26(32)10-18)16-23-6-5-22(41-23)14-33-35-28(38)27(37)34-21-12-19(29)11-20(30)13-21/h2-14H,15-16H2,1H3,(H,34,37)(H,35,38)/b33-14+.

What are the key properties of N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide?

N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide has a molecular weight of 668.39 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is sourced from PubChem (CID 99655386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).