1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C19H22N2O5S — CID 97417310

IUPAC1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H22N2O5S/c22-17-8-9-18(23)20(17)12-19(24)21-13-6-7-14(21)11-16(10-13)27(25,26)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2/t13-,14+,16?
InChIKeyCXICBPNCBXZZQG-MZBDJJRSSA-N
MW390.46 g/mol
LogP1.13
Rot. Bonds4

About 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 97417310) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID97417310
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H22N2O5S/c22-17-8-9-18(23)20(17)12-19(24)21-13-6-7-14(21)11-16(10-13)27(25,26)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2/t13-,14+,16?
InChIKeyCXICBPNCBXZZQG-MZBDJJRSSA-N
XLogP1.13
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.13
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 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 97417310) is 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is CXICBPNCBXZZQG-MZBDJJRSSA-N. The full InChI is InChI=1S/C19H22N2O5S/c22-17-8-9-18(23)20(17)12-19(24)21-13-6-7-14(21)11-16(10-13)27(25,26)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2/t13-,14+,16?.
What are the key properties of 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 390.46 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 97417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).