N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H22FN5O6S2 — CID 91303743

About N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91303743) has the molecular formula C23H22FN5O6S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 91303743
• Molecular Formula: C23H22FN5O6S2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.10
• IUPAC Name: N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)cc3)N3CC[C@@H]4C[C@@]43C1=O)N2
• InChI: InChI=1S/C23H22FN5O6S2/c1-36(32,33)26-16-6-7-17-18(10-16)37(34,35)27-21(25-17)19-20(30)23-11-14(23)8-9-29(23)28(22(19)31)12-13-2-4-15(24)5-3-13/h2-7,10,14,19,26H,8-9,11-12H2,1H3,(H,25,27)/t14-,19?,23+/m1/s1
• InChIKey: HEYYWOWXANVTGJ-RHHIFJNSSA-N
• XLogP: 1.32
• TPSA: 145.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91303743) is N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)cc3)N3CC[C@@H]4C[C@@]43C1=O)N2.

What is the InChIKey of N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is HEYYWOWXANVTGJ-RHHIFJNSSA-N. The full InChI is InChI=1S/C23H22FN5O6S2/c1-36(32,33)26-16-6-7-17-18(10-16)37(34,35)27-21(25-17)19-20(30)23-11-14(23)8-9-29(23)28(22(19)31)12-13-2-4-15(24)5-3-13/h2-7,10,14,19,26H,8-9,11-12H2,1H3,(H,25,27)/t14-,19?,23+/m1/s1.

What are the key properties of N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 547.59 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,3R)-7-[(4-fluorophenyl)methyl]-8,10-dioxo-6,7-diazatricyclo[4.4.0.01,3]decan-9-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91303743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).