2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C20H26N2O5S — CID 90590163

IUPAC2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N2O5S/c1-14(2)13-28(26,27)15-7-10-21(11-8-15)18(23)9-12-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-6,14-15H,7-13H2,1-2H3
InChIKeyBWTXCTUHQJFAFC-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.73
Rot. Bonds6

About 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 90590163) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID90590163
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N2O5S/c1-14(2)13-28(26,27)15-7-10-21(11-8-15)18(23)9-12-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-6,14-15H,7-13H2,1-2H3
InChIKeyBWTXCTUHQJFAFC-UHFFFAOYSA-N
XLogP1.73
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 108564737
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
2-[3-[4-(dimethylsulfamoylamino)piperidin-1-yl]-3-oxopropyl]-1,3-dioxoisoindole
CID 108564716
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
1-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90589994
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]butanamide
CID 108564718
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2-methylpropanamide
CID 108558510
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]benzamide
CID 108555965
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 90590163) is 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is CC(C)CS(=O)(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is BWTXCTUHQJFAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(2)13-28(26,27)15-7-10-21(11-8-15)18(23)9-12-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-6,14-15H,7-13H2,1-2H3.
What are the key properties of 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 406.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 90590163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).