N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H22N2O4S — CID 46558971

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-2-12-3-5-15(6-4-12)19-10-13(9-16(19)20)17(21)18-14-7-8-24(22,23)11-14/h3-6,13-14H,2,7-11H2,1H3,(H,18,21)
InChIKeyROWPUGREJRFNPQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.91
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46558971) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46558971
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-2-12-3-5-15(6-4-12)19-10-13(9-16(19)20)17(21)18-14-7-8-24(22,23)11-14/h3-6,13-14H,2,7-11H2,1H3,(H,18,21)
InChIKeyROWPUGREJRFNPQ-UHFFFAOYSA-N
XLogP0.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113189623
(3R)-N-cyclopentyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9213773
N-cyclohexyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2850553
N-cycloheptyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081982
1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796
N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185972
N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183526
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
1-(2,6-difluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192256
N-[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56727591
(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39338523

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46558971) is N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ROWPUGREJRFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-12-3-5-15(6-4-12)19-10-13(9-16(19)20)17(21)18-14-7-8-24(22,23)11-14/h3-6,13-14H,2,7-11H2,1H3,(H,18,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46558971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).