[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

C33H32ClN7O8S — CID 169085047

About [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 169085047) has the molecular formula C33H32ClN7O8S and a molecular weight of 722.18 g/mol. Its IUPAC name is [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
• PubChem CID: 169085047
• Molecular Formula: C33H32ClN7O8S
• Molecular Weight: 722.18 g/mol
• Exact Mass: 721.17
• IUPAC Name: [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCC(C)(C)COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
• InChI: InChI=1S/C33H32ClN7O8S/c1-33(2,20-48-30-31(41(44)49-40-30)50(45,46)23-9-5-4-6-10-23)19-47-27(42)17-21-13-15-22(16-14-21)37-32-36-18-25(34)28(39-32)38-26-12-8-7-11-24(26)29(43)35-3/h4-16,18H,17,19-20H2,1-3H3,(H,35,43)(H2,36,37,38,39)
• InChIKey: KMXUPGYALJKMRS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 201.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.18
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The IUPAC name of [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (CID 169085047) is [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

What is the SMILES notation for [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The canonical SMILES for [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCC(C)(C)COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl.

What is the InChIKey of [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The InChIKey is KMXUPGYALJKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O8S/c1-33(2,20-48-30-31(41(44)49-40-30)50(45,46)23-9-5-4-6-10-23)19-47-27(42)17-21-13-15-22(16-14-21)37-32-36-18-25(34)28(39-32)38-26-12-8-7-11-24(26)29(43)35-3/h4-16,18H,17,19-20H2,1-3H3,(H,35,43)(H2,36,37,38,39).

What are the key properties of [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 722.18 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 169085047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).