methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate

C28H27N3O7S — CID 50885607

About methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 50885607) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
• PubChem CID: 50885607
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C28H27N3O7S/c1-4-37-26-16-20(7-14-25(26)38-17-19-5-8-21(9-6-19)28(33)36-3)15-24-18(2)30-31(27(24)32)22-10-12-23(13-11-22)39(29,34)35/h5-16H,4,17H2,1-3H3,(H2,29,34,35)/b24-15-
• InChIKey: VMRLZCJNLIPNMQ-IWIPYMOSSA-N
• XLogP: 3.90
• TPSA: 137.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate (CID 50885607) is methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate is CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The InChIKey is VMRLZCJNLIPNMQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-4-37-26-16-20(7-14-25(26)38-17-19-5-8-21(9-6-19)28(33)36-3)15-24-18(2)30-31(27(24)32)22-10-12-23(13-11-22)39(29,34)35/h5-16H,4,17H2,1-3H3,(H2,29,34,35)/b24-15-.

What are the key properties of methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 549.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 50885607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).