N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C27H29FN4O6S2 — CID 90801901

About N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90801901) has the molecular formula C27H29FN4O6S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 90801901
• Molecular Formula: C27H29FN4O6S2
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.15
• IUPAC Name: N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)C3C4CCC(CC4)C32)ccc1F
• InChI: InChI=1S/C27H29FN4O6S2/c1-14-11-15(3-9-19(14)28)13-32-24-17-6-4-16(5-7-17)22(24)25(33)23(27(32)34)26-29-20-10-8-18(30-39(2,35)36)12-21(20)40(37,38)31-26/h3,8-12,16-17,22-24,30H,4-7,13H2,1-2H3,(H,29,31)
• InChIKey: UGUOUHMJFGXWKZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	3.05
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-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90801901) is N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)C3C4CCC(CC4)C32)ccc1F.

What is the InChIKey of N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is UGUOUHMJFGXWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6S2/c1-14-11-15(3-9-19(14)28)13-32-24-17-6-4-16(5-7-17)22(24)25(33)23(27(32)34)26-29-20-10-8-18(30-39(2,35)36)12-21(20)40(37,38)31-26/h3,8-12,16-17,22-24,30H,4-7,13H2,1-2H3,(H,29,31).

What are the key properties of N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 588.68 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).