[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C19H17F3N2O7S — CID 29169339

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC(F)(F)F
InChIInChI=1S/C19H17F3N2O7S/c20-19(21,22)11-23-17(25)10-31-18(26)12-1-3-13(4-2-12)24-32(27,28)14-5-6-15-16(9-14)30-8-7-29-15/h1-6,9,24H,7-8,10-11H2,(H,23,25)
InChIKeyFOJYKJCVQKKTBX-UHFFFAOYSA-N
MW474.41 g/mol
LogP2.09
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 29169339) has the molecular formula C19H17F3N2O7S and a molecular weight of 474.41 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID29169339
Molecular FormulaC19H17F3N2O7S
Molecular Weight474.41 g/mol
Exact Mass474.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC(F)(F)F
InChIInChI=1S/C19H17F3N2O7S/c20-19(21,22)11-23-17(25)10-31-18(26)12-1-3-13(4-2-12)24-32(27,28)14-5-6-15-16(9-14)30-8-7-29-15/h1-6,9,24H,7-8,10-11H2,(H,23,25)
InChIKeyFOJYKJCVQKKTBX-UHFFFAOYSA-N
XLogP2.09
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55719246
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 29169339) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is FOJYKJCVQKKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O7S/c20-19(21,22)11-23-17(25)10-31-18(26)12-1-3-13(4-2-12)24-32(27,28)14-5-6-15-16(9-14)30-8-7-29-15/h1-6,9,24H,7-8,10-11H2,(H,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 474.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 29169339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).