N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

C₂₁H₂₀N₄O₄S — CID 124712071

About N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (PubChem CID 124712071) has the molecular formula C₂₁H₂₀N₄O₄S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
• PubChem CID: 124712071
• Molecular Formula: C₂₁H₂₀N₄O₄S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)n1
• InChI: InChI=1S/C21H20N4O4S/c1-11-9-12(2)23-21(22-11)24-30(28,29)16-7-5-15(6-8-16)25-19(26)17-13-3-4-14(10-13)18(17)20(25)27/h3-9,13-14,17-18H,10H2,1-2H3,(H,22,23,24)/t13-,14-,17+,18+/m0/s1
• InChIKey: XDOKJIOIPZURBB-LBTBCDHLSA-N
• XLogP: 2.21
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?

The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (CID 124712071) is N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.

What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?

The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)n1.

What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?

The InChIKey is XDOKJIOIPZURBB-LBTBCDHLSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-11-9-12(2)23-21(22-11)24-30(28,29)16-7-5-15(6-8-16)25-19(26)17-13-3-4-14(10-13)18(17)20(25)27/h3-9,13-14,17-18H,10H2,1-2H3,(H,22,23,24)/t13-,14-,17+,18+/m0/s1.

What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?

N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 124712071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124712071 — identifiers, structure, computed properties (public domain)

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