[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

C22H20N2O7S2 — CID 16539376

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O7S2/c1-14(21(25)23-12-15-8-9-18-19(11-15)30-13-29-18)31-22(26)16-5-2-3-6-17(16)24-33(27,28)20-7-4-10-32-20/h2-11,14,24H,12-13H2,1H3,(H,23,25)
InChIKeyPXSRFTUIMLFYFK-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.14
Rot. Bonds8

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 16539376) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID16539376
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O7S2/c1-14(21(25)23-12-15-8-9-18-19(11-15)30-13-29-18)31-22(26)16-5-2-3-6-17(16)24-33(27,28)20-7-4-10-32-20/h2-11,14,24H,12-13H2,1H3,(H,23,25)
InChIKeyPXSRFTUIMLFYFK-UHFFFAOYSA-N
XLogP3.14
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate
CID 2495917
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 51905247
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46671003
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 16539376) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is PXSRFTUIMLFYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c1-14(21(25)23-12-15-8-9-18-19(11-15)30-13-29-18)31-22(26)16-5-2-3-6-17(16)24-33(27,28)20-7-4-10-32-20/h2-11,14,24H,12-13H2,1H3,(H,23,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 488.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 16539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).