ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate

C13H17NO5S — CID 129057097

IUPACethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)9(2)12(15)10-5-7-11(8-6-10)20(17,18)14-3/h5-9,14H,4H2,1-3H3
InChIKeyUQZNEXYOVMQVOP-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.98
Rot. Bonds6

About ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate

ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate (PubChem CID 129057097) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate
PubChem CID129057097
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)9(2)12(15)10-5-7-11(8-6-10)20(17,18)14-3/h5-9,14H,4H2,1-3H3
InChIKeyUQZNEXYOVMQVOP-UHFFFAOYSA-N
XLogP0.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
4-(methylsulfamoyl)benzamide
CID 43241290
ethyl N-[4-methyl-1-[[4-(methylsulfamoyl)benzoyl]amino]pentan-2-yl]carbamate
CID 46432540
diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]benzoate
CID 8800833
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate (CID 129057097) is ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate is CCOC(=O)C(C)C(=O)c1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate?
The InChIKey is UQZNEXYOVMQVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-19-13(16)9(2)12(15)10-5-7-11(8-6-10)20(17,18)14-3/h5-9,14H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate?
ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate has a molecular weight of 299.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 129057097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).