[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

C18H15FN2O7S — CID 4852172

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)cc2N1
InChIInChI=1S/C18H15FN2O7S/c19-12-2-1-3-13(7-12)29(25,26)20-8-18(24)28-9-15(22)11-4-5-16-14(6-11)21-17(23)10-27-16/h1-7,20H,8-10H2,(H,21,23)
InChIKeyUOUOMSJMYUZMGG-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.86
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (PubChem CID 4852172) has the molecular formula C18H15FN2O7S and a molecular weight of 422.39 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
PubChem CID4852172
Molecular FormulaC18H15FN2O7S
Molecular Weight422.39 g/mol
Exact Mass422.06
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)cc2N1
InChIInChI=1S/C18H15FN2O7S/c19-12-2-1-3-13(7-12)29(25,26)20-8-18(24)28-9-15(22)11-4-5-16-14(6-11)21-17(23)10-27-16/h1-7,20H,8-10H2,(H,21,23)
InChIKeyUOUOMSJMYUZMGG-UHFFFAOYSA-N
XLogP0.86
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2642346
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961571
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 55309493
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (CID 4852172) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is O=C1COc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The InChIKey is UOUOMSJMYUZMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O7S/c19-12-2-1-3-13(7-12)29(25,26)20-8-18(24)28-9-15(22)11-4-5-16-14(6-11)21-17(23)10-27-16/h1-7,20H,8-10H2,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate has a molecular weight of 422.39 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).