2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione

C25H26N2O5S — CID 90591485

IUPAC2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C25H26N2O5S/c28-23(11-6-14-26-24(29)21-9-4-5-10-22(21)25(26)30)27-17-12-13-18(27)16-20(15-17)33(31,32)19-7-2-1-3-8-19/h1-5,7-10,17-18,20H,6,11-16H2
InChIKeyVSNZOMDCVXBSMF-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 90591485) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID90591485
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C25H26N2O5S/c28-23(11-6-14-26-24(29)21-9-4-5-10-22(21)25(26)30)27-17-12-13-18(27)16-20(15-17)33(31,32)19-7-2-1-3-8-19/h1-5,7-10,17-18,20H,6,11-16H2
InChIKeyVSNZOMDCVXBSMF-UHFFFAOYSA-N
XLogP3.06
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione (CID 90591485) is 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is VSNZOMDCVXBSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-23(11-6-14-26-24(29)21-9-4-5-10-22(21)25(26)30)27-17-12-13-18(27)16-20(15-17)33(31,32)19-7-2-1-3-8-19/h1-5,7-10,17-18,20H,6,11-16H2.
What are the key properties of 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 466.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 90591485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).