2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione

C18H13NO5S — CID 16805660

IUPAC2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3=O)ccc21
InChIInChI=1S/C18H13NO5S/c20-16-6-3-9-19(16)25(23,24)11-7-8-14-15(10-11)18(22)13-5-2-1-4-12(13)17(14)21/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyCHEMNEWFROXGJW-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.77
Rot. Bonds2

About 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione

2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 16805660) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione
PubChem CID16805660
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3=O)ccc21
InChIInChI=1S/C18H13NO5S/c20-16-6-3-9-19(16)25(23,24)11-7-8-14-15(10-11)18(22)13-5-2-1-4-12(13)17(14)21/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyCHEMNEWFROXGJW-UHFFFAOYSA-N
XLogP1.77
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione (CID 16805660) is 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3=O)ccc21.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is CHEMNEWFROXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-16-6-3-9-19(16)25(23,24)11-7-8-14-15(10-11)18(22)13-5-2-1-4-12(13)17(14)21/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione?
2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 355.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 16805660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).