N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

C25H18ClF2N3O6S2 — CID 54728009

About N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 54728009) has the molecular formula C25H18ClF2N3O6S2 and a molecular weight of 594.02 g/mol. Its IUPAC name is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
• PubChem CID: 54728009
• Molecular Formula: C25H18ClF2N3O6S2
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.03
• IUPAC Name: N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)c(Cl)c3)c1=O)N2
• InChI: InChI=1S/C25H18ClF2N3O6S2/c1-38(34,35)30-15-4-6-19-22(10-15)39(36,37)12-20(29-19)23-24(32)16-9-14(27)3-7-21(16)31(25(23)33)11-13-2-5-18(28)17(26)8-13/h2-10,12,29-30,32H,11H2,1H3
• InChIKey: PSIJAKJJGXVFED-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 134.57 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	594.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 54728009) is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)c(Cl)c3)c1=O)N2.

What is the InChIKey of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?

The InChIKey is PSIJAKJJGXVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N3O6S2/c1-38(34,35)30-15-4-6-19-22(10-15)39(36,37)12-20(29-19)23-24(32)16-9-14(27)3-7-21(16)31(25(23)33)11-13-2-5-18(28)17(26)8-13/h2-10,12,29-30,32H,11H2,1H3.

What are the key properties of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 594.02 g/mol, XLogP of 4.26, 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-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 54728009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).