N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C22H23FN4O6S2 — CID 90967290

About N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90967290) has the molecular formula C22H23FN4O6S2 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 90967290
• Molecular Formula: C22H23FN4O6S2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC[C@@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,20,25H,3,11-12H2,1-2H3,(H,24,26)/t16-,20?/m1/s1
• InChIKey: UYBFFYQVKGKZAI-QRIPLOBPSA-N
• XLogP: 2.11
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90967290) is N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC[C@@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is UYBFFYQVKGKZAI-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,20,25H,3,11-12H2,1-2H3,(H,24,26)/t16-,20?/m1/s1.

What are the key properties of N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 522.58 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6R)-6-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90967290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).