methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate

C11H14N2O6S — CID 115992108

IUPACmethyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NOCC(N)=O)c1
InChIInChI=1S/C11H14N2O6S/c1-18-11(15)9-4-2-3-8(5-9)7-20(16,17)13-19-6-10(12)14/h2-5,13H,6-7H2,1H3,(H2,12,14)
InChIKeyIYDMDEDSSUVOBL-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.69
Rot. Bonds7

About methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate

methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate (PubChem CID 115992108) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
PubChem CID115992108
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namemethyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NOCC(N)=O)c1
InChIInChI=1S/C11H14N2O6S/c1-18-11(15)9-4-2-3-8(5-9)7-20(16,17)13-19-6-10(12)14/h2-5,13H,6-7H2,1H3,(H2,12,14)
InChIKeyIYDMDEDSSUVOBL-UHFFFAOYSA-N
XLogP-0.69
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate (CID 115992108) is methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NOCC(N)=O)c1.
What is the InChIKey of methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate?
The InChIKey is IYDMDEDSSUVOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-18-11(15)9-4-2-3-8(5-9)7-20(16,17)13-19-6-10(12)14/h2-5,13H,6-7H2,1H3,(H2,12,14).
What are the key properties of methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate?
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate has a molecular weight of 302.31 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate is sourced from PubChem (CID 115992108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).