[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate

C17H25NO8S — CID 43050866

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
SMILESCOCCNS(=O)(=O)c1cc(C(=O)OCC(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C17H25NO8S/c1-17(2,3)26-15(19)11-25-16(20)12-6-7-13(24-5)14(10-12)27(21,22)18-8-9-23-4/h6-7,10,18H,8-9,11H2,1-5H3
InChIKeyAGOLESBMFGUYIY-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.12
Rot. Bonds9

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate (PubChem CID 43050866) has the molecular formula C17H25NO8S and a molecular weight of 403.45 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
PubChem CID43050866
Molecular FormulaC17H25NO8S
Molecular Weight403.45 g/mol
Exact Mass403.13
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
SMILESCOCCNS(=O)(=O)c1cc(C(=O)OCC(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C17H25NO8S/c1-17(2,3)26-15(19)11-25-16(20)12-6-7-13(24-5)14(10-12)27(21,22)18-8-9-23-4/h6-7,10,18H,8-9,11H2,1-5H3
InChIKeyAGOLESBMFGUYIY-UHFFFAOYSA-N
XLogP1.12
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 2119868
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 42987867
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
4-methoxy-N-(1-methoxypropan-2-yl)-3-(propylsulfamoyl)benzamide
CID 17017988
2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
CID 120968645
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
N-(4-bromo-2-methylphenyl)-4-methoxy-3-(2-methoxyethylsulfamoyl)benzamide
CID 17455890
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
2-methoxy-N-(2-methoxyethyl)-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24538797
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
3-(ethylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 45373616
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate (CID 43050866) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate is COCCNS(=O)(=O)c1cc(C(=O)OCC(=O)OC(C)(C)C)ccc1OC.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The InChIKey is AGOLESBMFGUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO8S/c1-17(2,3)26-15(19)11-25-16(20)12-6-7-13(24-5)14(10-12)27(21,22)18-8-9-23-4/h6-7,10,18H,8-9,11H2,1-5H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate has a molecular weight of 403.45 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate is sourced from PubChem (CID 43050866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).