[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate

C13H18N2O6S — CID 55427640

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O6S/c1-9-3-4-10(7-11(9)22(14,18)19)13(17)21-8-12(16)15-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyTWRDZUYTERVXCF-UHFFFAOYSA-N
MW330.36 g/mol
LogP-0.44
Rot. Bonds7

About [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate (PubChem CID 55427640) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
PubChem CID55427640
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O6S/c1-9-3-4-10(7-11(9)22(14,18)19)13(17)21-8-12(16)15-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyTWRDZUYTERVXCF-UHFFFAOYSA-N
XLogP-0.44
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25434009
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate (CID 55427640) is [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate is COCCNC(=O)COC(=O)c1ccc(C)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The InChIKey is TWRDZUYTERVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-9-3-4-10(7-11(9)22(14,18)19)13(17)21-8-12(16)15-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H2,14,18,19).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate has a molecular weight of 330.36 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 55427640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).