N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C24H17F3N4O6S2 — CID 135980514

About N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135980514) has the molecular formula C24H17F3N4O6S2 and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 135980514
• Molecular Formula: C24H17F3N4O6S2
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.05
• IUPAC Name: N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)cc3c(Cc4cc(F)cc(F)c4)cc(F)cn3c1=O)N2
• InChI: InChI=1S/C24H17F3N4O6S2/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/h2-3,5-11,29,32H,4H2,1H3,(H,28,30)
• InChIKey: VKXIXRIZTNEZTN-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 146.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135980514) is N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)cc3c(Cc4cc(F)cc(F)c4)cc(F)cn3c1=O)N2.

What is the InChIKey of N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is VKXIXRIZTNEZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O6S2/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/h2-3,5-11,29,32H,4H2,1H3,(H,28,30).

What are the key properties of N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 578.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[9-[(3,5-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135980514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).