(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate

C17H17NO7S — CID 7488627

IUPAC(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1
InChIInChI=1S/C17H17NO7S/c1-2-23-14-8-3-4-9-15(14)25-26(21,22)13-7-5-6-12(10-13)17(20)24-11-16(18)19/h3-10H,2,11H2,1H3,(H2,18,19)
InChIKeyIMRXTWYOMHYQIG-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.50
Rot. Bonds8

About (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate

(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate (PubChem CID 7488627) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
PubChem CID7488627
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1
InChIInChI=1S/C17H17NO7S/c1-2-23-14-8-3-4-9-15(14)25-26(21,22)13-7-5-6-12(10-13)17(20)24-11-16(18)19/h3-10H,2,11H2,1H3,(H2,18,19)
InChIKeyIMRXTWYOMHYQIG-UHFFFAOYSA-N
XLogP1.50
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate
CID 4851561
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
(2-ethoxyphenyl)methyl 3-(cyclopropylsulfamoyl)benzoate
CID 35586379
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate (CID 7488627) is (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate is CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate?
The InChIKey is IMRXTWYOMHYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-2-23-14-8-3-4-9-15(14)25-26(21,22)13-7-5-6-12(10-13)17(20)24-11-16(18)19/h3-10H,2,11H2,1H3,(H2,18,19).
What are the key properties of (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate?
(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate has a molecular weight of 379.39 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate is sourced from PubChem (CID 7488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).