sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate

C24H16F3N4NaO6S2 — CID 52936229

IUPACsodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)cc(Cc4cc(F)cc(F)c4)c3cc1=O)N2.[Na+]
InChIInChI=1S/C24H17F3N4O6S2.Na/c1-38(34,35)29-17-2-3-18-21(9-17)39(36,37)30-23(28-18)22-20(32)10-19-13(7-16(27)11-31(19)24(22)33)4-12-5-14(25)8-15(26)6-12;/h2-3,5-11,29,33H,4H2,1H3,(H,28,30);/q;+1/p-1
InChIKeyGVBWMNWIWFWNQF-UHFFFAOYSA-M
MW600.53 g/mol
LogP-0.68
Rot. Bonds5

About sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate

sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate (PubChem CID 52936229) has the molecular formula C24H16F3N4NaO6S2 and a molecular weight of 600.53 g/mol. Its IUPAC name is sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate.

Molecular Properties

Compound Namesodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
PubChem CID52936229
Molecular FormulaC24H16F3N4NaO6S2
Molecular Weight600.53 g/mol
Exact Mass600.04
IUPAC Namesodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)cc(Cc4cc(F)cc(F)c4)c3cc1=O)N2.[Na+]
InChIInChI=1S/C24H17F3N4O6S2.Na/c1-38(34,35)29-17-2-3-18-21(9-17)39(36,37)30-23(28-18)22-20(32)10-19-13(7-16(27)11-31(19)24(22)33)4-12-5-14(25)8-15(26)6-12;/h2-3,5-11,29,33H,4H2,1H3,(H,28,30);/q;+1/p-1
InChIKeyGVBWMNWIWFWNQF-UHFFFAOYSA-M
XLogP-0.68
TPSA149.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.53
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-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 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The IUPAC name of sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate (CID 52936229) is sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate.
What is the SMILES notation for sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The canonical SMILES for sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n3cc(F)cc(Cc4cc(F)cc(F)c4)c3cc1=O)N2.[Na+].
What is the InChIKey of sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
The InChIKey is GVBWMNWIWFWNQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F3N4O6S2.Na/c1-38(34,35)29-17-2-3-18-21(9-17)39(36,37)30-23(28-18)22-20(32)10-19-13(7-16(27)11-31(19)24(22)33)4-12-5-14(25)8-15(26)6-12;/h2-3,5-11,29,33H,4H2,1H3,(H,28,30);/q;+1/p-1.
What are the key properties of sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate?
sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate has a molecular weight of 600.53 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-[(3,5-difluorophenyl)methyl]-7-fluoro-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoquinolizin-4-olate is sourced from PubChem (CID 52936229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).