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

C31H32N4O6S — CID 98155489

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

N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (PubChem CID 98155489) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• PubChem CID: 98155489
• Molecular Formula: C31H32N4O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1
• InChI: InChI=1S/C31H32N4O6S/c1-4-40-29-8-6-5-7-28(29)33-30(36)31(37)34-32-19-25-15-16-26(41-25)21-35(20-24-13-9-22(2)10-14-24)42(38,39)27-17-11-23(3)12-18-27/h5-19H,4,20-21H2,1-3H3,(H,33,36)(H,34,37)/b32-19+
• InChIKey: GEJPKONYCUHHAP-BIZUNTBRSA-N
• XLogP: 4.78
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide (CID 98155489) is N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1.

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

The InChIKey is GEJPKONYCUHHAP-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-4-40-29-8-6-5-7-28(29)33-30(36)31(37)34-32-19-25-15-16-26(41-25)21-35(20-24-13-9-22(2)10-14-24)42(38,39)27-17-11-23(3)12-18-27/h5-19H,4,20-21H2,1-3H3,(H,33,36)(H,34,37)/b32-19+.

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

N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide has a molecular weight of 588.69 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide is sourced from PubChem (CID 98155489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).