5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H20N2O6S — CID 167564757

IUPAC5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CS(=O)(=O)c4ccccc4C4CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N2O6S/c26-20-10-9-18(21(27)24-20)25-22(28)16-8-5-13(11-17(16)23(25)29)12-32(30,31)19-4-2-1-3-15(19)14-6-7-14/h1-5,8,11,14,18H,6-7,9-10,12H2,(H,24,26,27)
InChIKeyADXCXSWFSYLVIY-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.94
Rot. Bonds5

About 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167564757) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167564757
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CS(=O)(=O)c4ccccc4C4CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N2O6S/c26-20-10-9-18(21(27)24-20)25-22(28)16-8-5-13(11-17(16)23(25)29)12-32(30,31)19-4-2-1-3-15(19)14-6-7-14/h1-5,8,11,14,18H,6-7,9-10,12H2,(H,24,26,27)
InChIKeyADXCXSWFSYLVIY-UHFFFAOYSA-N
XLogP1.94
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-tert-butylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167564759
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
2-(2,6-dioxopiperidin-3-yl)-5-[[(4-piperidin-4-yl-1H-pyrazol-5-yl)amino]methyl]isoindole-1,3-dione
CID 167741770
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167564757) is 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CS(=O)(=O)c4ccccc4C4CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ADXCXSWFSYLVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-20-10-9-18(21(27)24-20)25-22(28)16-8-5-13(11-17(16)23(25)29)12-32(30,31)19-4-2-1-3-15(19)14-6-7-14/h1-5,8,11,14,18H,6-7,9-10,12H2,(H,24,26,27).
What are the key properties of 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 452.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclopropylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167564757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).