2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione

C20H19NO5S — CID 3135972

IUPAC2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC(C)O1
InChIInChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyHHZABILEXZVMKC-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.26
Rot. Bonds2

About 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione

2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione (PubChem CID 3135972) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione
PubChem CID3135972
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC(C)O1
InChIInChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyHHZABILEXZVMKC-UHFFFAOYSA-N
XLogP2.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.26
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-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione (CID 3135972) is 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione is CC1CN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione?
The InChIKey is HHZABILEXZVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione?
2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione has a molecular weight of 385.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 3135972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).