3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C16H14N4O5S — CID 171378827

IUPAC3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccnc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C16H14N4O5S/c21-14-4-3-13(15(22)18-14)20-8-10-1-2-11(7-12(10)16(20)23)26(24,25)19-6-5-17-9-19/h1-2,5-7,9,13H,3-4,8H2,(H,18,21,22)
InChIKeyTXGIWHWNJZVUAC-UHFFFAOYSA-N
MW374.38 g/mol
LogP-0.12
Rot. Bonds3

About 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 171378827) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID171378827
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccnc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C16H14N4O5S/c21-14-4-3-13(15(22)18-14)20-8-10-1-2-11(7-12(10)16(20)23)26(24,25)19-6-5-17-9-19/h1-2,5-7,9,13H,3-4,8H2,(H,18,21,22)
InChIKeyTXGIWHWNJZVUAC-UHFFFAOYSA-N
XLogP-0.12
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 171378827) is 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccnc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is TXGIWHWNJZVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c21-14-4-3-13(15(22)18-14)20-8-10-1-2-11(7-12(10)16(20)23)26(24,25)19-6-5-17-9-19/h1-2,5-7,9,13H,3-4,8H2,(H,18,21,22).
What are the key properties of 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 374.38 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-imidazol-1-ylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 171378827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).