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

C24H18F2N4O6S2 — CID 135927845

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

N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135927845) has the molecular formula C24H18F2N4O6S2 and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 135927845
• Molecular Formula: C24H18F2N4O6S2
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.06
• IUPAC Name: N-[3-[1-[(3,4-difluorophenyl)methyl]-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)c(Cc3ccc(F)c(F)c3)c3ccccn3c1=O)N2
• InChI: InChI=1S/C24H18F2N4O6S2/c1-37(33,34)28-14-6-8-18-20(12-14)38(35,36)29-23(27-18)21-22(31)15(10-13-5-7-16(25)17(26)11-13)19-4-2-3-9-30(19)24(21)32/h2-9,11-12,28,31H,10H2,1H3,(H,27,29)
• InChIKey: NRTBTRXZBSNTQD-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 146.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135927845) is N-[3-[1-[(3,4-difluorophenyl)methyl]-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-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[(3,4-difluorophenyl)methyl]-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)c(Cc3ccc(F)c(F)c3)c3ccccn3c1=O)N2.

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

The InChIKey is NRTBTRXZBSNTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O6S2/c1-37(33,34)28-14-6-8-18-20(12-14)38(35,36)29-23(27-18)21-22(31)15(10-13-5-7-16(25)17(26)11-13)19-4-2-3-9-30(19)24(21)32/h2-9,11-12,28,31H,10H2,1H3,(H,27,29).

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

N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 560.56 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3,4-difluorophenyl)methyl]-2-hydroxy-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135927845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).