methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate

C14H19NO5S — CID 115754620

IUPACmethyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate
SMILESC=CCN(CCO)S(=O)(=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H19NO5S/c1-3-7-15(8-9-16)21(18,19)11-12-5-4-6-13(10-12)14(17)20-2/h3-6,10,16H,1,7-9,11H2,2H3
InChIKeyHCSZNAUNKLNEJK-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.78
Rot. Bonds8

About methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate

methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate (PubChem CID 115754620) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate
PubChem CID115754620
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate
SMILESC=CCN(CCO)S(=O)(=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H19NO5S/c1-3-7-15(8-9-16)21(18,19)11-12-5-4-6-13(10-12)14(17)20-2/h3-6,10,16H,1,7-9,11H2,2H3
InChIKeyHCSZNAUNKLNEJK-UHFFFAOYSA-N
XLogP0.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(tert-butylsulfamoylmethyl)benzoate
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methyl 3-[2-hydroxyethyl(prop-2-enyl)sulfamoyl]thiophene-2-carboxylate
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methyl 3-(prop-2-enylsulfamoyl)benzoate
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(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
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methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate (CID 115754620) is methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate is C=CCN(CCO)S(=O)(=O)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate?
The InChIKey is HCSZNAUNKLNEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-7-15(8-9-16)21(18,19)11-12-5-4-6-13(10-12)14(17)20-2/h3-6,10,16H,1,7-9,11H2,2H3.
What are the key properties of methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate?
methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate is sourced from PubChem (CID 115754620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).