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

C34H29ClN4O6S — CID 99655394

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

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide (PubChem CID 99655394) has the molecular formula C34H29ClN4O6S and a molecular weight of 657.15 g/mol. Its IUPAC name is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
• PubChem CID: 99655394
• Molecular Formula: C34H29ClN4O6S
• Molecular Weight: 657.15 g/mol
• Exact Mass: 656.15
• IUPAC Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C34H29ClN4O6S/c1-24-7-19-32(20-8-24)46(42,43)39(22-25-9-11-26(35)12-10-25)23-31-18-17-30(45-31)21-36-38-34(41)33(40)37-27-13-15-29(16-14-27)44-28-5-3-2-4-6-28/h2-21H,22-23H2,1H3,(H,37,40)(H,38,41)/b36-21+
• InChIKey: QAZYYQZUHHROPH-QLQYKETESA-N
• XLogP: 6.51
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.15
LogP ≤ 5	6.51
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-(4-phenoxyphenyl)oxamide?

The IUPAC name of N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide (CID 99655394) is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1.

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

The InChIKey is QAZYYQZUHHROPH-QLQYKETESA-N. The full InChI is InChI=1S/C34H29ClN4O6S/c1-24-7-19-32(20-8-24)46(42,43)39(22-25-9-11-26(35)12-10-25)23-31-18-17-30(45-31)21-36-38-34(41)33(40)37-27-13-15-29(16-14-27)44-28-5-3-2-4-6-28/h2-21H,22-23H2,1H3,(H,37,40)(H,38,41)/b36-21+.

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

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide has a molecular weight of 657.15 g/mol, XLogP of 6.51, 11 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-(4-phenoxyphenyl)oxamide is sourced from PubChem (CID 99655394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).