[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

C24H20FNO7S — CID 4783886

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20FNO7S/c1-15-12-17(25)7-9-23(15)34(29,30)26-19-5-3-2-4-18(19)24(28)33-14-20(27)16-6-8-21-22(13-16)32-11-10-31-21/h2-9,12-13,26H,10-11,14H2,1H3
InChIKeyOUUUZPQIOUGIIG-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.75
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 4783886) has the molecular formula C24H20FNO7S and a molecular weight of 485.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
PubChem CID4783886
Molecular FormulaC24H20FNO7S
Molecular Weight485.49 g/mol
Exact Mass485.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20FNO7S/c1-15-12-17(25)7-9-23(15)34(29,30)26-19-5-3-2-4-18(19)24(28)33-14-20(27)16-6-8-21-22(13-16)32-11-10-31-21/h2-9,12-13,26H,10-11,14H2,1H3
InChIKeyOUUUZPQIOUGIIG-UHFFFAOYSA-N
XLogP3.75
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

2-oxopropyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569504
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 16529275
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569341
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 16529273
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4023259
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
propan-2-yl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 16619625
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569537
(1-amino-1-oxopropan-2-yl) 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 55316027
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 9068321

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (CID 4783886) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
The InChIKey is OUUUZPQIOUGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO7S/c1-15-12-17(25)7-9-23(15)34(29,30)26-19-5-3-2-4-18(19)24(28)33-14-20(27)16-6-8-21-22(13-16)32-11-10-31-21/h2-9,12-13,26H,10-11,14H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 485.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4783886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).