11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H18N4O4S — CID 122302529

About 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122302529) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122302529
• Molecular Formula: C21H18N4O4S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.10
• IUPAC Name: 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: O=C1CCc2cc(S(=O)(=O)Nc3cnc(Oc4ccccc4)nc3)cc3c2N1CC3
• InChI: InChI=1S/C21H18N4O4S/c26-19-7-6-14-10-18(11-15-8-9-25(19)20(14)15)30(27,28)24-16-12-22-21(23-13-16)29-17-4-2-1-3-5-17/h1-5,10-13,24H,6-9H2
• InChIKey: MLQOHCWMQUWDMC-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122302529) is 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)Nc3cnc(Oc4ccccc4)nc3)cc3c2N1CC3.

What is the InChIKey of 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is MLQOHCWMQUWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-19-7-6-14-10-18(11-15-8-9-25(19)20(14)15)30(27,28)24-16-12-22-21(23-13-16)29-17-4-2-1-3-5-17/h1-5,10-13,24H,6-9H2.

What are the key properties of 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 422.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122302529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).