methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate

C12H15NO6S — CID 60817086

IUPACmethyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO6S/c1-3-19-11(14)8-13-20(16,17)10-6-4-9(5-7-10)12(15)18-2/h4-7,13H,3,8H2,1-2H3
InChIKeyTUFJUUIMBNOCJY-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.31
Rot. Bonds6

About methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate

methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate (PubChem CID 60817086) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
PubChem CID60817086
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Namemethyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO6S/c1-3-19-11(14)8-13-20(16,17)10-6-4-9(5-7-10)12(15)18-2/h4-7,13H,3,8H2,1-2H3
InChIKeyTUFJUUIMBNOCJY-UHFFFAOYSA-N
XLogP0.31
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(4-chlorophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725585
ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
CID 54921028
methyl 4-(2-chloroprop-2-enylsulfamoyl)benzoate
CID 115638561
ethyl 2-[[4-(ethylsulfamoyl)benzoyl]amino]acetate
CID 60812284
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
CID 60817579
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate (CID 60817086) is methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate is CCOC(=O)CNS(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate?
The InChIKey is TUFJUUIMBNOCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-3-19-11(14)8-13-20(16,17)10-6-4-9(5-7-10)12(15)18-2/h4-7,13H,3,8H2,1-2H3.
What are the key properties of methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate?
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate has a molecular weight of 301.32 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate is sourced from PubChem (CID 60817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).