sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate

C25H17F3N3NaO6S2 — CID 58252086

IUPACsodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
SMILESCS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)ccc3c(Cc3cc(F)cc(F)c3)c1=O)N2.[Na+]
InChIInChI=1S/C25H18F3N3O6S2.Na/c1-38(34,35)12-13-2-4-19-21(9-13)39(36,37)30-24(29-19)22-23(32)18(8-14-6-16(27)10-17(28)7-14)20-5-3-15(26)11-31(20)25(22)33;/h2-7,9-11,33H,8,12H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyADUWBWDONXJESF-UHFFFAOYSA-M
MW599.54 g/mol
LogP-0.51
Rot. Bonds5

About sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate

sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate (PubChem CID 58252086) has the molecular formula C25H17F3N3NaO6S2 and a molecular weight of 599.54 g/mol. Its IUPAC name is sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate.

Molecular Properties

Compound Namesodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
PubChem CID58252086
Molecular FormulaC25H17F3N3NaO6S2
Molecular Weight599.54 g/mol
Exact Mass599.04
IUPAC Namesodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
SMILESCS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)ccc3c(Cc3cc(F)cc(F)c3)c1=O)N2.[Na+]
InChIInChI=1S/C25H18F3N3O6S2.Na/c1-38(34,35)12-13-2-4-19-21(9-13)39(36,37)30-24(29-19)22-23(32)18(8-14-6-16(27)10-17(28)7-14)20-5-3-15(26)11-31(20)25(22)33;/h2-7,9-11,33H,8,12H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyADUWBWDONXJESF-UHFFFAOYSA-M
XLogP-0.51
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The IUPAC name of sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate (CID 58252086) is sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate.
What is the SMILES notation for sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The canonical SMILES for sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate is CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)ccc3c(Cc3cc(F)cc(F)c3)c1=O)N2.[Na+].
What is the InChIKey of sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The InChIKey is ADUWBWDONXJESF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18F3N3O6S2.Na/c1-38(34,35)12-13-2-4-19-21(9-13)39(36,37)30-24(29-19)22-23(32)18(8-14-6-16(27)10-17(28)7-14)20-5-3-15(26)11-31(20)25(22)33;/h2-7,9-11,33H,8,12H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate has a molecular weight of 599.54 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate is sourced from PubChem (CID 58252086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).