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

C29H26Cl2N4O5S — CID 98062613

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

N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 98062613) has the molecular formula C29H26Cl2N4O5S and a molecular weight of 613.52 g/mol. Its IUPAC name is N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide
• PubChem CID: 98062613
• Molecular Formula: C29H26Cl2N4O5S
• Molecular Weight: 613.52 g/mol
• Exact Mass: 612.10
• IUPAC Name: N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide
• SMILES: Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)o2)cc1
• InChI: InChI=1S/C29H26Cl2N4O5S/c1-19-3-8-22(9-4-19)33-28(36)29(37)34-32-16-23-10-11-24(40-23)18-35(17-21-7-14-26(30)27(31)15-21)41(38,39)25-12-5-20(2)6-13-25/h3-16H,17-18H2,1-2H3,(H,33,36)(H,34,37)/b32-16+
• InChIKey: YLYDOPQVGADYPJ-KPGMTVGESA-N
• XLogP: 5.68
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	5.68
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'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide?

The IUPAC name of N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide (CID 98062613) is N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide.

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

The canonical SMILES for N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)o2)cc1.

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

The InChIKey is YLYDOPQVGADYPJ-KPGMTVGESA-N. The full InChI is InChI=1S/C29H26Cl2N4O5S/c1-19-3-8-22(9-4-19)33-28(36)29(37)34-32-16-23-10-11-24(40-23)18-35(17-21-7-14-26(30)27(31)15-21)41(38,39)25-12-5-20(2)6-13-25/h3-16H,17-18H2,1-2H3,(H,33,36)(H,34,37)/b32-16+.

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

N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 613.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 98062613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).