N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide

C29H26FN5O6S2 — CID 90750511

About N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide

N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide (PubChem CID 90750511) has the molecular formula C29H26FN5O6S2 and a molecular weight of 623.69 g/mol. Its IUPAC name is N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide
• PubChem CID: 90750511
• Molecular Formula: C29H26FN5O6S2
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.13
• IUPAC Name: N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide
• SMILES: O=C1C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4cccnc4)ccc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
• InChI: InChI=1S/C29H26FN5O6S2/c30-19-7-3-16(4-8-19)15-35-26-18-6-5-17(12-18)24(26)27(36)25(29(35)37)28-32-22-10-9-20(13-23(22)43(40,41)34-28)33-42(38,39)21-2-1-11-31-14-21/h1-4,7-11,13-14,17-18,24-26,33H,5-6,12,15H2,(H,32,34)/t17-,18+,24+,25?,26-/m0/s1
• InChIKey: JVYAZBTXHWIQIP-PRSNIRLPSA-N
• XLogP: 3.18
• TPSA: 154.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	3.18
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-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide?

The IUPAC name of N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide (CID 90750511) is N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide?

The canonical SMILES for N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide is O=C1C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4cccnc4)ccc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.

What is the InChIKey of N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide?

The InChIKey is JVYAZBTXHWIQIP-PRSNIRLPSA-N. The full InChI is InChI=1S/C29H26FN5O6S2/c30-19-7-3-16(4-8-19)15-35-26-18-6-5-17(12-18)24(26)27(36)25(29(35)37)28-32-22-10-9-20(13-23(22)43(40,41)34-28)33-42(38,39)21-2-1-11-31-14-21/h1-4,7-11,13-14,17-18,24-26,33H,5-6,12,15H2,(H,32,34)/t17-,18+,24+,25?,26-/m0/s1.

What are the key properties of N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide?

N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide has a molecular weight of 623.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90750511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).