1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N2O6S — CID 43060382

IUPAC1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-2-29(25,26)16-6-3-14(4-7-16)21-20(24)13-9-19(23)22(11-13)15-5-8-17-18(10-15)28-12-27-17/h3-8,10,13H,2,9,11-12H2,1H3,(H,21,24)
InChIKeyYWBMMNMCJOSQCS-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.20
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43060382) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43060382
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-2-29(25,26)16-6-3-14(4-7-16)21-20(24)13-9-19(23)22(11-13)15-5-8-17-18(10-15)28-12-27-17/h3-8,10,13H,2,9,11-12H2,1H3,(H,21,24)
InChIKeyYWBMMNMCJOSQCS-UHFFFAOYSA-N
XLogP2.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide 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-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43060223
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189802
1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55596198
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-(1,3-benzodioxol-5-yl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43060347
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43060382) is 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is CCS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YWBMMNMCJOSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-2-29(25,26)16-6-3-14(4-7-16)21-20(24)13-9-19(23)22(11-13)15-5-8-17-18(10-15)28-12-27-17/h3-8,10,13H,2,9,11-12H2,1H3,(H,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43060382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).