sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride

C25H29FN3NaO6S — CID 173118999

About sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride

sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride (PubChem CID 173118999) has the molecular formula C25H29FN3NaO6S and a molecular weight of 541.58 g/mol. Its IUPAC name is sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride.

Molecular Properties

• Compound Name: sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride
• PubChem CID: 173118999
• Molecular Formula: C25H29FN3NaO6S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.17
• IUPAC Name: sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride
• SMILES: CCCC1(CCC)C(=O)C(C2=NS(O)(O)c3cc(OCC(N)=O)ccc3N2)=C(O)c2cc(F)ccc21.[H-].[Na+]
• InChI: InChI=1S/C25H28FN3O6S.Na.H/c1-3-9-25(10-4-2)17-7-5-14(26)11-16(17)22(31)21(23(25)32)24-28-18-8-6-15(35-13-20(27)30)12-19(18)36(33,34)29-24;;/h5-8,11-12,31,33-34H,3-4,9-10,13H2,1-2H3,(H2,27,30)(H,28,29);;/q;+1;-1
• InChIKey: GJWQOCWTQZIYRV-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 154.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride?

The IUPAC name of sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride (CID 173118999) is sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride.

What is the SMILES notation for sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride?

The canonical SMILES for sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride is CCCC1(CCC)C(=O)C(C2=NS(O)(O)c3cc(OCC(N)=O)ccc3N2)=C(O)c2cc(F)ccc21.[H-].[Na+].

What is the InChIKey of sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride?

The InChIKey is GJWQOCWTQZIYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S.Na.H/c1-3-9-25(10-4-2)17-7-5-14(26)11-16(17)22(31)21(23(25)32)24-28-18-8-6-15(35-13-20(27)30)12-19(18)36(33,34)29-24;;/h5-8,11-12,31,33-34H,3-4,9-10,13H2,1-2H3,(H2,27,30)(H,28,29);;/q;+1;-1.

What are the key properties of sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride?

sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride has a molecular weight of 541.58 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[[3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide;hydride is sourced from PubChem (CID 173118999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).