4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate

C32H28N4O9S4 — CID 90323461

About 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate

4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate (PubChem CID 90323461) has the molecular formula C32H28N4O9S4 and a molecular weight of 740.86 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate
• PubChem CID: 90323461
• Molecular Formula: C32H28N4O9S4
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.07
• IUPAC Name: 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate
• SMILES: Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1
• InChI: InChI=1S/C32H28N4O9S4/c1-20-16-27(35(34-20)24-9-11-25(12-10-24)49(33,41)42)23-8-13-26(32(38)43-14-2-3-15-44-36(39)40)28(18-23)45-30(37)17-21-4-6-22(7-5-21)29-19-31(46)48-47-29/h4-13,16,18-19H,2-3,14-15,17H2,1H3,(H2,33,41,42)
• InChIKey: HKMFXESOELSGOI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 182.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate (CID 90323461) is 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate is Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1.

What is the InChIKey of 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate?

The InChIKey is HKMFXESOELSGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O9S4/c1-20-16-27(35(34-20)24-9-11-25(12-10-24)49(33,41)42)23-8-13-26(32(38)43-14-2-3-15-44-36(39)40)28(18-23)45-30(37)17-21-4-6-22(7-5-21)29-19-31(46)48-47-29/h4-13,16,18-19H,2-3,14-15,17H2,1H3,(H2,33,41,42).

What are the key properties of 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate?

4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate has a molecular weight of 740.86 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate is sourced from PubChem (CID 90323461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).