[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C22H26N2O7S — CID 2124234

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1
InChIInChI=1S/C22H26N2O7S/c1-22(2)12-16-4-3-5-18(21(16)31-22)29-14-20(26)30-13-19(25)24-11-10-15-6-8-17(9-7-15)32(23,27)28/h3-9H,10-14H2,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeyMIEDWNLWUQQYAJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.33
Rot. Bonds9

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 2124234) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID2124234
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1
InChIInChI=1S/C22H26N2O7S/c1-22(2)12-16-4-3-5-18(21(16)31-22)29-14-20(26)30-13-19(25)24-11-10-15-6-8-17(9-7-15)32(23,27)28/h3-9H,10-14H2,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeyMIEDWNLWUQQYAJ-UHFFFAOYSA-N
XLogP1.33
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 2124234) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is MIEDWNLWUQQYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-22(2)12-16-4-3-5-18(21(16)31-22)29-14-20(26)30-13-19(25)24-11-10-15-6-8-17(9-7-15)32(23,27)28/h3-9H,10-14H2,1-2H3,(H,24,25)(H2,23,27,28).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 462.52 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 2124234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).