2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione

C18H15NO4S — CID 550738

IUPAC2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-14(13)18(21)16-11-12(7-8-15(16)17)24(22,23)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyVQCZGRFJYQRACX-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.25
Rot. Bonds2

About 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione

2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione (PubChem CID 550738) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione
PubChem CID550738
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-14(13)18(21)16-11-12(7-8-15(16)17)24(22,23)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyVQCZGRFJYQRACX-UHFFFAOYSA-N
XLogP2.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylsulfonylanthracene-9,10-dione?
The IUPAC name of 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione (CID 550738) is 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione?
The InChIKey is VQCZGRFJYQRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-14(13)18(21)16-11-12(7-8-15(16)17)24(22,23)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione?
2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione has a molecular weight of 341.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonylanthracene-9,10-dione is sourced from PubChem (CID 550738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).