[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C14H19NO4S — CID 55475988

IUPAC[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESC/C=C/COC(=O)CCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)10-7-12-5-8-13(9-6-12)20(17,18)15-2/h3-6,8-9,15H,7,10-11H2,1-2H3/b4-3+
InChIKeyOFCXBGAXLHCCOV-ONEGZZNKSA-N
MW297.38 g/mol
LogP1.65
Rot. Bonds7

About [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 55475988) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID55475988
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESC/C=C/COC(=O)CCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)10-7-12-5-8-13(9-6-12)20(17,18)15-2/h3-6,8-9,15H,7,10-11H2,1-2H3/b4-3+
InChIKeyOFCXBGAXLHCCOV-ONEGZZNKSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
N-(2-amino-2-methylpropyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 119629648
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367003
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 46825923
[2-(1,2-diphenylethylamino)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55375109
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
N-(3-methoxypropyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51180667
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367144
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 27272691
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55505433

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 55475988) is [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is C/C=C/COC(=O)CCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is OFCXBGAXLHCCOV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)10-7-12-5-8-13(9-6-12)20(17,18)15-2/h3-6,8-9,15H,7,10-11H2,1-2H3/b4-3+.
What are the key properties of [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 297.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 55475988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).