[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C24H22N2O8S — CID 55615577

IUPAC[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H22N2O8S/c1-2-31-24(28)25-16-6-5-7-17(14-16)34-23(27)19-8-3-4-9-20(19)26-35(29,30)18-10-11-21-22(15-18)33-13-12-32-21/h3-11,14-15,26H,2,12-13H2,1H3,(H,25,28)
InChIKeyJQHWHZPOONMPER-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.05
Rot. Bonds7

About [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 55615577) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID55615577
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H22N2O8S/c1-2-31-24(28)25-16-6-5-7-17(14-16)34-23(27)19-8-3-4-9-20(19)26-35(29,30)18-10-11-21-22(15-18)33-13-12-32-21/h3-11,14-15,26H,2,12-13H2,1H3,(H,25,28)
InChIKeyJQHWHZPOONMPER-UHFFFAOYSA-N
XLogP4.05
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 55341158
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2362378
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 31701349
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4045023
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-2-fluorobenzamide
CID 55618964
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 55615577) is [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is CCOC(=O)Nc1cccc(OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is JQHWHZPOONMPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-2-31-24(28)25-16-6-5-7-17(14-16)34-23(27)19-8-3-4-9-20(19)26-35(29,30)18-10-11-21-22(15-18)33-13-12-32-21/h3-11,14-15,26H,2,12-13H2,1H3,(H,25,28).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 498.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 55615577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).