ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate

C17H22BrNO8S — CID 87323145

IUPACethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CBr)cc1N(CC(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C17H22BrNO8S/c1-4-25-16(21)10-19(28(3,23)24)13-8-12(14(20)9-18)6-7-15(13)27-11-17(22)26-5-2/h6-8H,4-5,9-11H2,1-3H3
InChIKeyQMIKQSJOBJBEMK-UHFFFAOYSA-N
MW480.33 g/mol
LogP1.54
Rot. Bonds11

About ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate

ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate (PubChem CID 87323145) has the molecular formula C17H22BrNO8S and a molecular weight of 480.33 g/mol. Its IUPAC name is ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate
PubChem CID87323145
Molecular FormulaC17H22BrNO8S
Molecular Weight480.33 g/mol
Exact Mass479.02
IUPAC Nameethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CBr)cc1N(CC(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C17H22BrNO8S/c1-4-25-16(21)10-19(28(3,23)24)13-8-12(14(20)9-18)6-7-15(13)27-11-17(22)26-5-2/h6-8H,4-5,9-11H2,1-3H3
InChIKeyQMIKQSJOBJBEMK-UHFFFAOYSA-N
XLogP1.54
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate?
The IUPAC name of ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate (CID 87323145) is ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate is CCOC(=O)COc1ccc(C(=O)CBr)cc1N(CC(=O)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate?
The InChIKey is QMIKQSJOBJBEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO8S/c1-4-25-16(21)10-19(28(3,23)24)13-8-12(14(20)9-18)6-7-15(13)27-11-17(22)26-5-2/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate?
ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate has a molecular weight of 480.33 g/mol, XLogP of 1.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 87323145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).