methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate

C11H13BrFNO4S — CID 61384576

IUPACmethyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-3-14(7-11(15)18-2)19(16,17)10-5-4-8(13)6-9(10)12/h4-6H,3,7H2,1-2H3
InChIKeyLZBPULQBWXYLLX-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate

methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 61384576) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
PubChem CID61384576
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Namemethyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-3-14(7-11(15)18-2)19(16,17)10-5-4-8(13)6-9(10)12/h4-6H,3,7H2,1-2H3
InChIKeyLZBPULQBWXYLLX-UHFFFAOYSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755345
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103862497
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004
methyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]acetate
CID 54979377
methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2-bromo-N-ethyl-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61060177
methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
CID 81466179
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate (CID 61384576) is methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is LZBPULQBWXYLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-3-14(7-11(15)18-2)19(16,17)10-5-4-8(13)6-9(10)12/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate?
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 354.20 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 61384576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).