ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate

C12H11BrFNO5S — CID 15158748

IUPACethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1oc2c(F)cccc2c1Br
InChIInChI=1S/C12H11BrFNO5S/c1-2-19-9(16)6-15-21(17,18)12-10(13)7-4-3-5-8(14)11(7)20-12/h3-5,15H,2,6H2,1H3
InChIKeyILRINVDVMZTWRP-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate

ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate (PubChem CID 15158748) has the molecular formula C12H11BrFNO5S and a molecular weight of 380.19 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate
PubChem CID15158748
Molecular FormulaC12H11BrFNO5S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC Nameethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1oc2c(F)cccc2c1Br
InChIInChI=1S/C12H11BrFNO5S/c1-2-19-9(16)6-15-21(17,18)12-10(13)7-4-3-5-8(14)11(7)20-12/h3-5,15H,2,6H2,1H3
InChIKeyILRINVDVMZTWRP-UHFFFAOYSA-N
XLogP2.18
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate (CID 15158748) is ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1oc2c(F)cccc2c1Br.
What is the InChIKey of ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate?
The InChIKey is ILRINVDVMZTWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO5S/c1-2-19-9(16)6-15-21(17,18)12-10(13)7-4-3-5-8(14)11(7)20-12/h3-5,15H,2,6H2,1H3.
What are the key properties of ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate?
ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate has a molecular weight of 380.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 15158748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).