[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C23H22N2O8S — CID 42969030

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O8S/c1-15(22(26)25-17-6-9-20-21(13-17)32-12-11-31-20)33-23(27)16-4-7-19(8-5-16)34(28,29)24-14-18-3-2-10-30-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyBXSSOOUZKRVWAS-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.71
Rot. Bonds8

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42969030) has the molecular formula C23H22N2O8S and a molecular weight of 486.50 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID42969030
Molecular FormulaC23H22N2O8S
Molecular Weight486.50 g/mol
Exact Mass486.11
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O8S/c1-15(22(26)25-17-6-9-20-21(13-17)32-12-11-31-20)33-23(27)16-4-7-19(8-5-16)34(28,29)24-14-18-3-2-10-30-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyBXSSOOUZKRVWAS-UHFFFAOYSA-N
XLogP2.71
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 41297262
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2098581
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550072
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 41189111
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765852
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663364

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 42969030) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is BXSSOOUZKRVWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8S/c1-15(22(26)25-17-6-9-20-21(13-17)32-12-11-31-20)33-23(27)16-4-7-19(8-5-16)34(28,29)24-14-18-3-2-10-30-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 486.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42969030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).