N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C22H21FN4O6S2 — CID 135857093

About N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135857093) has the molecular formula C22H21FN4O6S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 135857093
• Molecular Formula: C22H21FN4O6S2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.09
• IUPAC Name: N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C22H21FN4O6S2/c1-34(30,31)25-15-6-7-16-17(10-15)35(32,33)26-20(24-16)18-19(28)22(8-9-22)12-27(21(18)29)11-13-2-4-14(23)5-3-13/h2-7,10,25,28H,8-9,11-12H2,1H3,(H,24,26)
• InChIKey: FLCAOAHKTSEBKK-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135857093) is N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is FLCAOAHKTSEBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O6S2/c1-34(30,31)25-15-6-7-16-17(10-15)35(32,33)26-20(24-16)18-19(28)22(8-9-22)12-27(21(18)29)11-13-2-4-14(23)5-3-13/h2-7,10,25,28H,8-9,11-12H2,1H3,(H,24,26).

What are the key properties of N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 520.56 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135857093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).