ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate

C17H18N6O6S — CID 6285525

About ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate

ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate (PubChem CID 6285525) has the molecular formula C17H18N6O6S and a molecular weight of 434.43 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
• PubChem CID: 6285525
• Molecular Formula: C17H18N6O6S
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.10
• IUPAC Name: ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
• InChI: InChI=1S/C17H18N6O6S/c1-4-29-16(24)13(10-18)22-21-11-5-7-12(8-6-11)30(25,26)23-14-9-15(27-2)20-17(19-14)28-3/h5-9,21H,4H2,1-3H3,(H,19,20,23)/b22-13-
• InChIKey: WVYIDARGXWIZKM-XKZIYDEJSA-N
• XLogP: 1.15
• TPSA: 164.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate?

The IUPAC name of ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate (CID 6285525) is ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1.

What is the InChIKey of ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate?

The InChIKey is WVYIDARGXWIZKM-XKZIYDEJSA-N. The full InChI is InChI=1S/C17H18N6O6S/c1-4-29-16(24)13(10-18)22-21-11-5-7-12(8-6-11)30(25,26)23-14-9-15(27-2)20-17(19-14)28-3/h5-9,21H,4H2,1-3H3,(H,19,20,23)/b22-13-.

What are the key properties of ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate?

ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate has a molecular weight of 434.43 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 6285525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).