methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate

C12H16N2O6S — CID 164619776

IUPACmethyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate
SMILESCOCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H16N2O6S/c1-19-7-10(15)11(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-6,11,14H,7H2,1-2H3,(H2,13,17,18)
InChIKeyMBZZTSGQZIAUPM-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.50
Rot. Bonds7

About methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate

methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate (PubChem CID 164619776) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate
PubChem CID164619776
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate
SMILESCOCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H16N2O6S/c1-19-7-10(15)11(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-6,11,14H,7H2,1-2H3,(H2,13,17,18)
InChIKeyMBZZTSGQZIAUPM-UHFFFAOYSA-N
XLogP-0.50
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.50
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 methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate?
The IUPAC name of methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate (CID 164619776) is methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate.
What is the SMILES notation for methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate?
The canonical SMILES for methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate is COCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate?
The InChIKey is MBZZTSGQZIAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-19-7-10(15)11(12(16)20-2)14-8-3-5-9(6-4-8)21(13,17)18/h3-6,11,14H,7H2,1-2H3,(H2,13,17,18).
What are the key properties of methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate?
methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate has a molecular weight of 316.34 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-oxo-2-(4-sulfamoylanilino)butanoate is sourced from PubChem (CID 164619776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).