ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate

C11H13BrFNO4S — CID 61457312

IUPACethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c1-2-18-11(15)7-19(16,17)14-6-8-5-9(12)3-4-10(8)13/h3-5,14H,2,6-7H2,1H3
InChIKeyNQYYQLPOKIYWRS-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.57
Rot. Bonds6

About ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate

ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate (PubChem CID 61457312) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate
PubChem CID61457312
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Nameethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c1-2-18-11(15)7-19(16,17)14-6-8-5-9(12)3-4-10(8)13/h3-5,14H,2,6-7H2,1H3
InChIKeyNQYYQLPOKIYWRS-UHFFFAOYSA-N
XLogP1.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-fluorobenzyl)methanesulfonamide
CID 40161431
N-(4-bromo-2-fluorobenzyl)ethanesulfonamide
CID 70816043
N-[(4-bromo-3-fluorophenyl)methyl]propane-2-sulfonamide
CID 89650528
N-benzyl(ethoxycarbonyl)methanesulfonamide
CID 129800407
N-[(5-bromo-2-fluorophenyl)methyl]butane-1-sulfonamide
CID 47363963
N-[(5-bromo-2-fluorophenyl)methyl]ethanesulfonamide
CID 47363964
N-[(5-bromo-2-fluorophenyl)methyl]propane-2-sulfonamide
CID 47363965
N-[(5-bromo-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 47364177
N-[(2-bromo-5-fluorophenyl)methyl]ethanesulfonamide
CID 47372699
N-[(2-bromo-5-fluorophenyl)methyl]propane-2-sulfonamide
CID 47372787
N-(3-Bromo-5-fluorobenzyl)propane-2-sulfonamide
CID 47372822
N-[(2-bromo-5-fluorophenyl)methyl]propane-1-sulfonamide
CID 47387448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate (CID 61457312) is ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate is CCOC(=O)CS(=O)(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate?
The InChIKey is NQYYQLPOKIYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-2-18-11(15)7-19(16,17)14-6-8-5-9(12)3-4-10(8)13/h3-5,14H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate?
ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate has a molecular weight of 354.20 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-fluorophenyl)methylsulfamoyl]acetate is sourced from PubChem (CID 61457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).