methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate

C13H16N2O5S — CID 28637974

IUPACmethyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
SMILESC=CCNS(=O)(=O)c1ccc(NC(=O)CC(=O)OC)cc1
InChIInChI=1S/C13H16N2O5S/c1-3-8-14-21(18,19)11-6-4-10(5-7-11)15-12(16)9-13(17)20-2/h3-7,14H,1,8-9H2,2H3,(H,15,16)
InChIKeyDIIYYCWPUANUKT-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.65
Rot. Bonds7

About methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate

methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate (PubChem CID 28637974) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
PubChem CID28637974
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
SMILESC=CCNS(=O)(=O)c1ccc(NC(=O)CC(=O)OC)cc1
InChIInChI=1S/C13H16N2O5S/c1-3-8-14-21(18,19)11-6-4-10(5-7-11)15-12(16)9-13(17)20-2/h3-7,14H,1,8-9H2,2H3,(H,15,16)
InChIKeyDIIYYCWPUANUKT-UHFFFAOYSA-N
XLogP0.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(prop-2-enylsulfamoyl)phenyl]nonanediamide
CID 4930373
2-(4-methoxyphenyl)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929851
2-(2-methoxyphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929859
2-methyl-N-[4-(prop-2-enylsulfamoyl)phenyl]propanamide
CID 6467571
N-(4-methoxyphenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258037
3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide
CID 4930104
2-(4-chloro-3-methylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 2987150
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929865
3-iodo-4-methoxy-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 4929820
2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 17051628
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828428
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate?
The IUPAC name of methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate (CID 28637974) is methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate is C=CCNS(=O)(=O)c1ccc(NC(=O)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate?
The InChIKey is DIIYYCWPUANUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-8-14-21(18,19)11-6-4-10(5-7-11)15-12(16)9-13(17)20-2/h3-7,14H,1,8-9H2,2H3,(H,15,16).
What are the key properties of methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate?
methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate has a molecular weight of 312.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate is sourced from PubChem (CID 28637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).