2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C29H36N6O6S — CID 102373199

About 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 102373199) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 102373199
• Molecular Formula: C29H36N6O6S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.24
• IUPAC Name: 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCOCCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
• InChI: InChI=1S/C29H36N6O6S/c1-21(2)29(36)41-19-18-40-17-16-39-15-14-35(5)26-10-6-24(7-11-26)32-33-25-8-12-27(13-9-25)42(37,38)34-28-20-22(3)30-23(4)31-28/h6-13,20H,1,14-19H2,2-5H3,(H,30,31,34)/b33-32+
• InChIKey: IASWCWQKSUJDGD-ULIFNZDWSA-N
• XLogP: 4.90
• TPSA: 144.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 102373199) is 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1.

What is the InChIKey of 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is IASWCWQKSUJDGD-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-21(2)29(36)41-19-18-40-17-16-39-15-14-35(5)26-10-6-24(7-11-26)32-33-25-8-12-27(13-9-25)42(37,38)34-28-20-22(3)30-23(4)31-28/h6-13,20H,1,14-19H2,2-5H3,(H,30,31,34)/b33-32+.

What are the key properties of 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 596.71 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]diazenyl]-N-methylanilino]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102373199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).