2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide

C23H23N7O3S — CID 4843927

IUPAC2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide
SMILESCCc1cccc(CC)c1NC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H23N7O3S/c1-3-16-7-5-8-17(4-2)21(16)27-22(31)20(15-24)29-28-18-9-11-19(12-10-18)34(32,33)30-23-25-13-6-14-26-23/h5-14,28H,3-4H2,1-2H3,(H,27,31)(H,25,26,30)
InChIKeyBEIZBLZFFLOHTI-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.33
Rot. Bonds9

About 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide

2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide (PubChem CID 4843927) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide
PubChem CID4843927
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide
SMILESCCc1cccc(CC)c1NC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H23N7O3S/c1-3-16-7-5-8-17(4-2)21(16)27-22(31)20(15-24)29-28-18-9-11-19(12-10-18)34(32,33)30-23-25-13-6-14-26-23/h5-14,28H,3-4H2,1-2H3,(H,27,31)(H,25,26,30)
InChIKeyBEIZBLZFFLOHTI-UHFFFAOYSA-N
XLogP3.33
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide?
The IUPAC name of 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide (CID 4843927) is 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide is CCc1cccc(CC)c1NC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide?
The InChIKey is BEIZBLZFFLOHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-3-16-7-5-8-17(4-2)21(16)27-22(31)20(15-24)29-28-18-9-11-19(12-10-18)34(32,33)30-23-25-13-6-14-26-23/h5-14,28H,3-4H2,1-2H3,(H,27,31)(H,25,26,30).
What are the key properties of 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide?
2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide has a molecular weight of 477.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 4843927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).