[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C23H22N2O8S — CID 16526918

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O8S/c1-15(17-6-9-20-21(11-17)33-14-32-20)25-22(26)13-31-23(27)16-4-7-19(8-5-16)34(28,29)24-12-18-3-2-10-30-18/h2-11,15,24H,12-14H2,1H3,(H,25,26)
InChIKeyOKCQJLKYGWPGBQ-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.52
Rot. Bonds9

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 16526918) has the molecular formula C23H22N2O8S and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID16526918
Molecular FormulaC23H22N2O8S
Molecular Weight486.50 g/mol
Exact Mass486.11
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O8S/c1-15(17-6-9-20-21(11-17)33-14-32-20)25-22(26)13-31-23(27)16-4-7-19(8-5-16)34(28,29)24-12-18-3-2-10-30-18/h2-11,15,24H,12-14H2,1H3,(H,25,26)
InChIKeyOKCQJLKYGWPGBQ-UHFFFAOYSA-N
XLogP2.52
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 42987157
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464667
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 41189111
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2402315
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 16526918) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is CC(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is OKCQJLKYGWPGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8S/c1-15(17-6-9-20-21(11-17)33-14-32-20)25-22(26)13-31-23(27)16-4-7-19(8-5-16)34(28,29)24-12-18-3-2-10-30-18/h2-11,15,24H,12-14H2,1H3,(H,25,26).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 486.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 16526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).