[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C22H24N2O7S — CID 4233305

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O7S/c1-15(21(25)23-13-16-4-9-19-20(12-16)30-14-29-19)31-22(26)17-5-7-18(8-6-17)32(27,28)24-10-2-3-11-24/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,25)
InChIKeyGLWUPCLHRMKWIS-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.06
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4233305) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4233305
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O7S/c1-15(21(25)23-13-16-4-9-19-20(12-16)30-14-29-19)31-22(26)17-5-7-18(8-6-17)32(27,28)24-10-2-3-11-24/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,25)
InChIKeyGLWUPCLHRMKWIS-UHFFFAOYSA-N
XLogP2.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5127650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2453866
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537956
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40795762

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4233305) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GLWUPCLHRMKWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-15(21(25)23-13-16-4-9-19-20(12-16)30-14-29-19)31-22(26)17-5-7-18(8-6-17)32(27,28)24-10-2-3-11-24/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 460.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4233305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).