11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

C39H44ClN7O7S — CID 175438264

About 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 175438264) has the molecular formula C39H44ClN7O7S and a molecular weight of 790.34 g/mol. Its IUPAC name is 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
• PubChem CID: 175438264
• Molecular Formula: C39H44ClN7O7S
• Molecular Weight: 790.34 g/mol
• Exact Mass: 789.27
• IUPAC Name: 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCCCCCOc3nonc3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
• InChI: InChI=1S/C39H44ClN7O7S/c1-41-36(49)31-18-12-13-19-33(31)44-35-32(40)27-42-39(45-35)43-29-22-20-28(21-23-29)26-34(48)52-24-14-7-5-3-2-4-6-8-15-25-53-37-38(47-54-46-37)55(50,51)30-16-10-9-11-17-30/h9-13,16-23,27H,2-8,14-15,24-26H2,1H3,(H,41,49)(H2,42,43,44,45)
• InChIKey: DPMGVUYDQSJHCN-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 187.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.34
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The IUPAC name of 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (CID 175438264) is 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

What is the SMILES notation for 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The canonical SMILES for 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCCCCCOc3nonc3S(=O)(=O)c3ccccc3)cc2)ncc1Cl.

What is the InChIKey of 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

The InChIKey is DPMGVUYDQSJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN7O7S/c1-41-36(49)31-18-12-13-19-33(31)44-35-32(40)27-42-39(45-35)43-29-22-20-28(21-23-29)26-34(48)52-24-14-7-5-3-2-4-6-8-15-25-53-37-38(47-54-46-37)55(50,51)30-16-10-9-11-17-30/h9-13,16-23,27H,2-8,14-15,24-26H2,1H3,(H,41,49)(H2,42,43,44,45).

What are the key properties of 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?

11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 790.34 g/mol, XLogP of 7.87, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 175438264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).