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

C30H30N4O5S — CID 98062485

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

N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (PubChem CID 98062485) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• PubChem CID: 98062485
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• SMILES: Cc1ccc(CN(Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)o2)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H30N4O5S/c1-21-8-12-24(13-9-21)19-34(40(37,38)27-16-10-22(2)11-17-27)20-26-15-14-25(39-26)18-31-33-30(36)29(35)32-28-7-5-4-6-23(28)3/h4-18H,19-20H2,1-3H3,(H,32,35)(H,33,36)/b31-18+
• InChIKey: SDFBGWFCIZCHAL-FDAWAROLSA-N
• XLogP: 4.68
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.68
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-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide?

The IUPAC name of N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (CID 98062485) is N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

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

The canonical SMILES for N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is Cc1ccc(CN(Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)o2)S(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is SDFBGWFCIZCHAL-FDAWAROLSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-21-8-12-24(13-9-21)19-34(40(37,38)27-16-10-22(2)11-17-27)20-26-15-14-25(39-26)18-31-33-30(36)29(35)32-28-7-5-4-6-23(28)3/h4-18H,19-20H2,1-3H3,(H,32,35)(H,33,36)/b31-18+.

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

N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide has a molecular weight of 558.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is sourced from PubChem (CID 98062485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).