1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide

C24H20N2O4S — CID 108791260

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H20N2O4S/c27-23-12-16(14-26(23)17-10-11-20-21(13-17)30-15-29-20)24(28)25-19-8-4-5-9-22(19)31-18-6-2-1-3-7-18/h1-11,13,16H,12,14-15H2,(H,25,28)
InChIKeyUYMWWGAGTSIVGR-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.56
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide (PubChem CID 108791260) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
PubChem CID108791260
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H20N2O4S/c27-23-12-16(14-26(23)17-10-11-20-21(13-17)30-15-29-20)24(28)25-19-8-4-5-9-22(19)31-18-6-2-1-3-7-18/h1-11,13,16H,12,14-15H2,(H,25,28)
InChIKeyUYMWWGAGTSIVGR-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-oxo-1-phenyl-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 9350723
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791087
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 7337349
1-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55632825
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-(1-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46589225
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 18077893
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-3-carboxamide
CID 51940912
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8005863

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide (CID 108791260) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is UYMWWGAGTSIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c27-23-12-16(14-26(23)17-10-11-20-21(13-17)30-15-29-20)24(28)25-19-8-4-5-9-22(19)31-18-6-2-1-3-7-18/h1-11,13,16H,12,14-15H2,(H,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108791260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).