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

C23H17FN2O7S — CID 2642346

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc2N1
InChIInChI=1S/C23H17FN2O7S/c24-16-5-7-17(8-6-16)26-34(30,31)18-3-1-2-15(10-18)23(29)33-12-20(27)14-4-9-21-19(11-14)25-22(28)13-32-21/h1-11,26H,12-13H2,(H,25,28)
InChIKeyXTXTUMJVHYNXRO-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.00
Rot. Bonds7

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 2642346) has the molecular formula C23H17FN2O7S and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID2642346
Molecular FormulaC23H17FN2O7S
Molecular Weight484.46 g/mol
Exact Mass484.07
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc2N1
InChIInChI=1S/C23H17FN2O7S/c24-16-5-7-17(8-6-16)26-34(30,31)18-3-1-2-15(10-18)23(29)33-12-20(27)14-4-9-21-19(11-14)25-22(28)13-32-21/h1-11,26H,12-13H2,(H,25,28)
InChIKeyXTXTUMJVHYNXRO-UHFFFAOYSA-N
XLogP3.00
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 4852172
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25046716
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499851
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408144
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2631595
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 2642346) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is XTXTUMJVHYNXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O7S/c24-16-5-7-17(8-6-16)26-34(30,31)18-3-1-2-15(10-18)23(29)33-12-20(27)14-4-9-21-19(11-14)25-22(28)13-32-21/h1-11,26H,12-13H2,(H,25,28).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 484.46 g/mol, XLogP of 3.00, 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] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2642346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).