(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C11H12ClFN2O5S — CID 7414379

IUPAC(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2O5S/c12-8-5-7(1-2-9(8)13)21(18,19)15-4-3-11(17)20-6-10(14)16/h1-2,5,15H,3-4,6H2,(H2,14,16)
InChIKeyGQSFURIROBWHNW-UHFFFAOYSA-N
MW338.74 g/mol
LogP0.18
Rot. Bonds7

About (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7414379) has the molecular formula C11H12ClFN2O5S and a molecular weight of 338.74 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7414379
Molecular FormulaC11H12ClFN2O5S
Molecular Weight338.74 g/mol
Exact Mass338.01
IUPAC Name(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2O5S/c12-8-5-7(1-2-9(8)13)21(18,19)15-4-3-11(17)20-6-10(14)16/h1-2,5,15H,3-4,6H2,(H2,14,16)
InChIKeyGQSFURIROBWHNW-UHFFFAOYSA-N
XLogP0.18
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 7414379) is (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is GQSFURIROBWHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O5S/c12-8-5-7(1-2-9(8)13)21(18,19)15-4-3-11(17)20-6-10(14)16/h1-2,5,15H,3-4,6H2,(H2,14,16).
What are the key properties of (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
(2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 338.74 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7414379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).