diethyl 2-(4-sulfamoylanilino)propanedioate

C13H18N2O6S — CID 164622445

IUPACdiethyl 2-(4-sulfamoylanilino)propanedioate
SMILESCCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C13H18N2O6S/c1-3-20-12(16)11(13(17)21-4-2)15-9-5-7-10(8-6-9)22(14,18)19/h5-8,11,15H,3-4H2,1-2H3,(H2,14,18,19)
InChIKeyVINMKZJKPGADJD-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.24
Rot. Bonds7

About diethyl 2-(4-sulfamoylanilino)propanedioate

diethyl 2-(4-sulfamoylanilino)propanedioate (PubChem CID 164622445) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is diethyl 2-(4-sulfamoylanilino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-sulfamoylanilino)propanedioate
PubChem CID164622445
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Namediethyl 2-(4-sulfamoylanilino)propanedioate
SMILESCCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C13H18N2O6S/c1-3-20-12(16)11(13(17)21-4-2)15-9-5-7-10(8-6-9)22(14,18)19/h5-8,11,15H,3-4H2,1-2H3,(H2,14,18,19)
InChIKeyVINMKZJKPGADJD-UHFFFAOYSA-N
XLogP0.24
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-sulfamoylanilino)propanedioate?
The IUPAC name of diethyl 2-(4-sulfamoylanilino)propanedioate (CID 164622445) is diethyl 2-(4-sulfamoylanilino)propanedioate.
What is the SMILES notation for diethyl 2-(4-sulfamoylanilino)propanedioate?
The canonical SMILES for diethyl 2-(4-sulfamoylanilino)propanedioate is CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-sulfamoylanilino)propanedioate?
The InChIKey is VINMKZJKPGADJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-3-20-12(16)11(13(17)21-4-2)15-9-5-7-10(8-6-9)22(14,18)19/h5-8,11,15H,3-4H2,1-2H3,(H2,14,18,19).
What are the key properties of diethyl 2-(4-sulfamoylanilino)propanedioate?
diethyl 2-(4-sulfamoylanilino)propanedioate has a molecular weight of 330.36 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-sulfamoylanilino)propanedioate is sourced from PubChem (CID 164622445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).