ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate

C12H15ClFNO4S — CID 115610860

IUPACethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-7-9(14)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3
InChIKeyYPYVFDQCTQAQCI-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.05
Rot. Bonds6

About ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate

ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 115610860) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate
PubChem CID115610860
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Nameethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H15ClFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-7-9(14)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3
InChIKeyYPYVFDQCTQAQCI-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate (CID 115610860) is ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is YPYVFDQCTQAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-7-9(14)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 323.77 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 115610860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).