ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate

C18H25N3O5S — CID 102069835

IUPACethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate
SMILESCCOC(=O)C(CCCCCCC(=O)NS(=O)(=O)c1ccc(C)cc1)=[N+]=[N-]
InChIInChI=1S/C18H25N3O5S/c1-3-26-18(23)16(20-19)8-6-4-5-7-9-17(22)21-27(24,25)15-12-10-14(2)11-13-15/h10-13H,3-9H2,1-2H3,(H,21,22)
InChIKeyXSTXQFVZGUPHNQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.37
Rot. Bonds11

About ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate

ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate (PubChem CID 102069835) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate.

Molecular Properties

Compound Nameethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate
PubChem CID102069835
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate
SMILESCCOC(=O)C(CCCCCCC(=O)NS(=O)(=O)c1ccc(C)cc1)=[N+]=[N-]
InChIInChI=1S/C18H25N3O5S/c1-3-26-18(23)16(20-19)8-6-4-5-7-9-17(22)21-27(24,25)15-12-10-14(2)11-13-15/h10-13H,3-9H2,1-2H3,(H,21,22)
InChIKeyXSTXQFVZGUPHNQ-UHFFFAOYSA-N
XLogP2.37
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate?
The IUPAC name of ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate (CID 102069835) is ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate.
What is the SMILES notation for ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate?
The canonical SMILES for ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate is CCOC(=O)C(CCCCCCC(=O)NS(=O)(=O)c1ccc(C)cc1)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate?
The InChIKey is XSTXQFVZGUPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-3-26-18(23)16(20-19)8-6-4-5-7-9-17(22)21-27(24,25)15-12-10-14(2)11-13-15/h10-13H,3-9H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate?
ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate has a molecular weight of 395.48 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-9-[(4-methylphenyl)sulfonylamino]-9-oxononanoate is sourced from PubChem (CID 102069835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).