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

C21H20N2O5S — CID 55377900

IUPAC2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3C2=O)c1
InChIInChI=1S/C21H20N2O5S/c1-12-3-4-13(2)18(9-12)23-20(25)16-6-5-14(10-17(16)21(23)26)19(24)22-15-7-8-29(27,28)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyPWRLUPBFDREPJA-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.02
Rot. Bonds3

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

2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55377900) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55377900
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3C2=O)c1
InChIInChI=1S/C21H20N2O5S/c1-12-3-4-13(2)18(9-12)23-20(25)16-6-5-14(10-17(16)21(23)26)19(24)22-15-7-8-29(27,28)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyPWRLUPBFDREPJA-UHFFFAOYSA-N
XLogP2.02
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenyl)-N-[2-(methylcarbamoyl)cyclopentyl]-1,3-dioxoisoindole-5-carboxamide
CID 154835274
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
CID 108767656
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide (CID 55377900) is 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PWRLUPBFDREPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12-3-4-13(2)18(9-12)23-20(25)16-6-5-14(10-17(16)21(23)26)19(24)22-15-7-8-29(27,28)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,22,24).
What are the key properties of 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55377900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).