[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C24H20ClNO7S — CID 4045023

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO7S/c1-15(23(27)16-5-4-6-17(25)13-16)33-24(28)19-7-2-3-8-20(19)26-34(29,30)18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3
InChIKeyACVGQOBBCHMLRO-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.34
Rot. Bonds7

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 4045023) has the molecular formula C24H20ClNO7S and a molecular weight of 501.94 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID4045023
Molecular FormulaC24H20ClNO7S
Molecular Weight501.94 g/mol
Exact Mass501.06
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClNO7S/c1-15(23(27)16-5-4-6-17(25)13-16)33-24(28)19-7-2-3-8-20(19)26-34(29,30)18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3
InChIKeyACVGQOBBCHMLRO-UHFFFAOYSA-N
XLogP4.34
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
(1-amino-1-oxopropan-2-yl) 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42900642
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 31701349
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 55615577
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2362378

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 4045023) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is ACVGQOBBCHMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO7S/c1-15(23(27)16-5-4-6-17(25)13-16)33-24(28)19-7-2-3-8-20(19)26-34(29,30)18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 501.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 4045023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).