sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate

C26H36N7NaO6S2 — CID 18335358

About sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate

sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate (PubChem CID 18335358) has the molecular formula C26H36N7NaO6S2 and a molecular weight of 629.74 g/mol. Its IUPAC name is sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
• PubChem CID: 18335358
• Molecular Formula: C26H36N7NaO6S2
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.21
• IUPAC Name: sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
• SMILES: CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1.[Na+]
• InChI: InChI=1S/C26H37N7O6S2.Na/c1-6-32(12-7-8-13-41(37,38)39)19-9-10-22(23(15-19)28-18(2)34)29-30-25-21(16-27)24(26(3,4)5)31-33(25)20-11-14-40(35,36)17-20;/h9-10,15,20H,6-8,11-14,17H2,1-5H3,(H,28,34)(H,37,38,39);/q;+1/p-1/b30-29+
• InChIKey: FGTJPYMDRIRKLE-BXGDTPBJSA-M
• XLogP: 0.94
• TPSA: 190.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?

The IUPAC name of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate (CID 18335358) is sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?

The canonical SMILES for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate is CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1.[Na+].

What is the InChIKey of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?

The InChIKey is FGTJPYMDRIRKLE-BXGDTPBJSA-M. The full InChI is InChI=1S/C26H37N7O6S2.Na/c1-6-32(12-7-8-13-41(37,38)39)19-9-10-22(23(15-19)28-18(2)34)29-30-25-21(16-27)24(26(3,4)5)31-33(25)20-11-14-40(35,36)17-20;/h9-10,15,20H,6-8,11-14,17H2,1-5H3,(H,28,34)(H,37,38,39);/q;+1/p-1/b30-29+;.

What are the key properties of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?

sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate has a molecular weight of 629.74 g/mol, XLogP of 0.94, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate is sourced from PubChem (CID 18335358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).