sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate

C23H22N3NaO6S — CID 68873063

IUPACsodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C23H23N3O6S.Na/c1-3-10-23(2)15-7-5-4-6-14(15)20(28)19(21(23)29)22-25-16-9-8-13(32-12-18(24)27)11-17(16)33(30,31)26-22;/h4-9,11,28H,3,10,12H2,1-2H3,(H2,24,27)(H,25,26);/q;+1/p-1
InChIKeyPGBOFEDTMGJOJF-UHFFFAOYSA-M
MW491.50 g/mol
LogP-1.52
Rot. Bonds6

About sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate

sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate (PubChem CID 68873063) has the molecular formula C23H22N3NaO6S and a molecular weight of 491.50 g/mol. Its IUPAC name is sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate.

Molecular Properties

Compound Namesodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate
PubChem CID68873063
Molecular FormulaC23H22N3NaO6S
Molecular Weight491.50 g/mol
Exact Mass491.11
IUPAC Namesodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C23H23N3O6S.Na/c1-3-10-23(2)15-7-5-4-6-14(15)20(28)19(21(23)29)22-25-16-9-8-13(32-12-18(24)27)11-17(16)33(30,31)26-22;/h4-9,11,28H,3,10,12H2,1-2H3,(H2,24,27)(H,25,26);/q;+1/p-1
InChIKeyPGBOFEDTMGJOJF-UHFFFAOYSA-M
XLogP-1.52
TPSA150.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate?
The IUPAC name of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate (CID 68873063) is sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate.
What is the SMILES notation for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate?
The canonical SMILES for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate is CCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+].
What is the InChIKey of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate?
The InChIKey is PGBOFEDTMGJOJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N3O6S.Na/c1-3-10-23(2)15-7-5-4-6-14(15)20(28)19(21(23)29)22-25-16-9-8-13(32-12-18(24)27)11-17(16)33(30,31)26-22;/h4-9,11,28H,3,10,12H2,1-2H3,(H2,24,27)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate?
sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate has a molecular weight of 491.50 g/mol, XLogP of -1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxo-4-propylnaphthalen-1-olate is sourced from PubChem (CID 68873063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).