2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper

C29H39CuFN5O4S3-3 — CID 171654901

About 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper

2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper (PubChem CID 171654901) has the molecular formula C29H39CuFN5O4S3-3 and a molecular weight of 700.41 g/mol. Its IUPAC name is 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper.

Molecular Properties

• Compound Name: 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper
• PubChem CID: 171654901
• Molecular Formula: C29H39CuFN5O4S3-3
• Molecular Weight: 700.41 g/mol
• Exact Mass: 699.15
• IUPAC Name: 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper
• SMILES: NS(=O)(=O)c1ccc(-n2nc(COCCCCCCCN(CC[S-])CC[N-]CC[S-])cc2-c2ccc(F)cc2)cc1.O=[Cu]
• InChI: InChI=1S/C29H41FN5O3S3.Cu.O/c30-25-8-6-24(7-9-25)29-22-26(33-35(29)27-10-12-28(13-11-27)41(31,36)37)23-38-19-5-3-1-2-4-16-34(18-21-40)17-14-32-15-20-39;;/h6-13,22,39-40H,1-5,14-21,23H2,(H2,31,36,37);;/q-1;;/p-2
• InChIKey: MJKZLBRPKUBTKU-UHFFFAOYSA-L
• XLogP: 4.44
• TPSA: 121.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.41
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper?

The IUPAC name of 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper (CID 171654901) is 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper.

What is the SMILES notation for 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper?

The canonical SMILES for 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper is NS(=O)(=O)c1ccc(-n2nc(COCCCCCCCN(CC[S-])CC[N-]CC[S-])cc2-c2ccc(F)cc2)cc1.O=[Cu].

What is the InChIKey of 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper?

The InChIKey is MJKZLBRPKUBTKU-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41FN5O3S3.Cu.O/c30-25-8-6-24(7-9-25)29-22-26(33-35(29)27-10-12-28(13-11-27)41(31,36)37)23-38-19-5-3-1-2-4-16-34(18-21-40)17-14-32-15-20-39;;/h6-13,22,39-40H,1-5,14-21,23H2,(H2,31,36,37);;/q-1;;/p-2.

What are the key properties of 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper?

2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper has a molecular weight of 700.41 g/mol, XLogP of 4.44, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper is sourced from PubChem (CID 171654901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).