N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide

C28H32N4O5S — CID 98062472

About N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide

N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide (PubChem CID 98062472) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
• PubChem CID: 98062472
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
• SMILES: Cc1ccc(CN(Cc2ccc(/C=N/NC(=O)C(=O)N3CCCCC3)o2)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H32N4O5S/c1-21-6-10-23(11-7-21)19-32(38(35,36)26-14-8-22(2)9-15-26)20-25-13-12-24(37-25)18-29-30-27(33)28(34)31-16-4-3-5-17-31/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,30,33)/b29-18+
• InChIKey: FODYNOUSOIJROM-RDRPBHBLSA-N
• XLogP: 3.75
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
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-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide?

The IUPAC name of N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide (CID 98062472) is N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide.

What is the SMILES notation for N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide?

The canonical SMILES for N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide is Cc1ccc(CN(Cc2ccc(/C=N/NC(=O)C(=O)N3CCCCC3)o2)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide?

The InChIKey is FODYNOUSOIJROM-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-21-6-10-23(11-7-21)19-32(38(35,36)26-14-8-22(2)9-15-26)20-25-13-12-24(37-25)18-29-30-27(33)28(34)31-16-4-3-5-17-31/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,30,33)/b29-18+.

What are the key properties of N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide?

N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide has a molecular weight of 536.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide is sourced from PubChem (CID 98062472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).