N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

C17H22N2O4S — CID 113184794

IUPACN-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c(C)c1
InChIInChI=1S/C17H22N2O4S/c1-11-3-4-15(12(2)7-11)18-17(21)13-8-16(20)19(9-13)14-5-6-24(22,23)10-14/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21)
InChIKeyYKPJVQBOJHPWBC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.28
Rot. Bonds3

About N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113184794) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113184794
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c(C)c1
InChIInChI=1S/C17H22N2O4S/c1-11-3-4-15(12(2)7-11)18-17(21)13-8-16(20)19(9-13)14-5-6-24(22,23)10-14/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21)
InChIKeyYKPJVQBOJHPWBC-UHFFFAOYSA-N
XLogP1.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184833
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184809
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
1-(1,1-dioxothiolan-3-yl)-N-(2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 47043626
1-cyclopentyl-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43024507
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51939886
1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120883738
1-(1,1-dioxothiolan-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 43066354
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 113184794) is N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YKPJVQBOJHPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-3-4-15(12(2)7-11)18-17(21)13-8-16(20)19(9-13)14-5-6-24(22,23)10-14/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,21).
What are the key properties of N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).