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

C25H19ClFN3O6S2 — CID 54727991

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

N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 54727991) has the molecular formula C25H19ClFN3O6S2 and a molecular weight of 576.03 g/mol. Its IUPAC name is N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
• PubChem CID: 54727991
• Molecular Formula: C25H19ClFN3O6S2
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.04
• IUPAC Name: N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-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(Cl)ccc3n(Cc3ccc(F)cc3)c1=O)N2
• InChI: InChI=1S/C25H19ClFN3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-15(26)4-9-21(18)30(25(23)32)12-14-2-5-16(27)6-3-14/h2-11,13,28-29,31H,12H2,1H3
• InChIKey: MFPFIZXGAAKLMZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 134.57 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	576.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 54727991) is N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

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

The canonical SMILES for N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-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(Cl)ccc3n(Cc3ccc(F)cc3)c1=O)N2.

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

The InChIKey is MFPFIZXGAAKLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-15(26)4-9-21(18)30(25(23)32)12-14-2-5-16(27)6-3-14/h2-11,13,28-29,31H,12H2,1H3.

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

N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 576.03 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 54727991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).