N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C28H21Cl2F3N4O5S — CID 99653063

About N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 99653063) has the molecular formula C28H21Cl2F3N4O5S and a molecular weight of 653.47 g/mol. Its IUPAC name is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
• PubChem CID: 99653063
• Molecular Formula: C28H21Cl2F3N4O5S
• Molecular Weight: 653.47 g/mol
• Exact Mass: 652.06
• IUPAC Name: N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
• SMILES: O=C(N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H21Cl2F3N4O5S/c29-20-6-4-18(5-7-20)16-37(43(40,41)25-12-8-21(30)9-13-25)17-24-11-10-23(42-24)15-34-36-27(39)26(38)35-22-3-1-2-19(14-22)28(31,32)33/h1-15H,16-17H2,(H,35,38)(H,36,39)/b34-15+
• InChIKey: GFYWMVLYHSJLHQ-PUHLOBNQSA-N
• XLogP: 6.09
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.47
LogP ≤ 5	6.09
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'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?

The IUPAC name of N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 99653063) is N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

What is the SMILES notation for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?

The canonical SMILES for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is O=C(N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?

The InChIKey is GFYWMVLYHSJLHQ-PUHLOBNQSA-N. The full InChI is InChI=1S/C28H21Cl2F3N4O5S/c29-20-6-4-18(5-7-20)16-37(43(40,41)25-12-8-21(30)9-13-25)17-24-11-10-23(42-24)15-34-36-27(39)26(38)35-22-3-1-2-19(14-22)28(31,32)33/h1-15H,16-17H2,(H,35,38)(H,36,39)/b34-15+.

What are the key properties of N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?

N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 653.47 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 99653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).