N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C20H20N2O4S — CID 2161037

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C20H20N2O4S/c23-19(22-9-3-4-10-22)12-27-18-6-2-1-5-15(18)20(24)21-14-7-8-16-17(11-14)26-13-25-16/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,21,24)
InChIKeyPBCPHFZLJSKNMM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.38
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 2161037) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID2161037
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C20H20N2O4S/c23-19(22-9-3-4-10-22)12-27-18-6-2-1-5-15(18)20(24)21-14-7-8-16-17(11-14)26-13-25-16/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,21,24)
InChIKeyPBCPHFZLJSKNMM-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 2161037) is N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is PBCPHFZLJSKNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-19(22-9-3-4-10-22)12-27-18-6-2-1-5-15(18)20(24)21-14-7-8-16-17(11-14)26-13-25-16/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 384.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 2161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).