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

C28H26ClN5O5S — CID 98062145

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

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 98062145) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
• PubChem CID: 98062145
• Molecular Formula: C28H26ClN5O5S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.13
• IUPAC Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/NC(=O)C(=O)NCc3ccccn3)o2)cc1
• InChI: InChI=1S/C28H26ClN5O5S/c1-20-5-13-26(14-6-20)40(37,38)34(18-21-7-9-22(29)10-8-21)19-25-12-11-24(39-25)17-32-33-28(36)27(35)31-16-23-4-2-3-15-30-23/h2-15,17H,16,18-19H2,1H3,(H,31,35)(H,33,36)/b32-17+
• InChIKey: VUNCNZMTUNHBAV-VTNSRFBWSA-N
• XLogP: 3.79
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	3.79
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'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?

The IUPAC name of N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (CID 98062145) is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.

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

The canonical SMILES for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/NC(=O)C(=O)NCc3ccccn3)o2)cc1.

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

The InChIKey is VUNCNZMTUNHBAV-VTNSRFBWSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-20-5-13-26(14-6-20)40(37,38)34(18-21-7-9-22(29)10-8-21)19-25-12-11-24(39-25)17-32-33-28(36)27(35)31-16-23-4-2-3-15-30-23/h2-15,17H,16,18-19H2,1H3,(H,31,35)(H,33,36)/b32-17+.

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

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 580.07 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 98062145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).