methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate

C22H23ClFN5O6S — CID 24814655

About methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 24814655) has the molecular formula C22H23ClFN5O6S and a molecular weight of 539.97 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate
• PubChem CID: 24814655
• Molecular Formula: C22H23ClFN5O6S
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.10
• IUPAC Name: methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate
• SMILES: CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=N\OC)C(=O)OC)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+
• InChIKey: HWWUBTQWUGDUBI-LHLOQNFPSA-N
• XLogP: 2.47
• TPSA: 133.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate?

The IUPAC name of methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate (CID 24814655) is methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate.

What is the SMILES notation for methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate?

The canonical SMILES for methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate is CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=N\OC)C(=O)OC)c2=O)c(F)cc1Cl.

What is the InChIKey of methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate?

The InChIKey is HWWUBTQWUGDUBI-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+.

What are the key properties of methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate?

methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 539.97 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 24814655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).