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

C12H15BrFNO4S — CID 116527995

IUPACethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyWUSMCBKKSRUVSO-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.16
Rot. Bonds6

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

ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 116527995) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate
PubChem CID116527995
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Nameethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyWUSMCBKKSRUVSO-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate (CID 116527995) is ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is WUSMCBKKSRUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 368.22 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 116527995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).