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

C23H21NO8S — CID 55466137

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO8S/c1-15(22(25)24-17-7-8-19-20(13-17)30-12-11-29-19)32-23(26)21-16(9-10-31-21)14-33(27,28)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)
InChIKeyCJJDVBACNOXWDS-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.21
Rot. Bonds7

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

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466137) has the molecular formula C23H21NO8S and a molecular weight of 471.49 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466137
Molecular FormulaC23H21NO8S
Molecular Weight471.49 g/mol
Exact Mass471.10
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO8S/c1-15(22(25)24-17-7-8-19-20(13-17)30-12-11-29-19)32-23(26)21-16(9-10-31-21)14-33(27,28)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)
InChIKeyCJJDVBACNOXWDS-UHFFFAOYSA-N
XLogP3.21
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466987
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466315
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 42969030
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 4037618

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466137) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is CC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is CJJDVBACNOXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8S/c1-15(22(25)24-17-7-8-19-20(13-17)30-12-11-29-19)32-23(26)21-16(9-10-31-21)14-33(27,28)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,24,25).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 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] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).