1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione

C20H19NO4S — CID 3638716

IUPAC1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
SMILESCC1CCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H19NO4S/c1-13-9-11-21(12-10-13)26(24,25)17-8-4-7-16-18(17)20(23)15-6-3-2-5-14(15)19(16)22/h2-8,13H,9-12H2,1H3
InChIKeyLDJHQWKWCJUYHN-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione

1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 3638716) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
PubChem CID3638716
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
SMILESCC1CCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H19NO4S/c1-13-9-11-21(12-10-13)26(24,25)17-8-4-7-16-18(17)20(23)15-6-3-2-5-14(15)19(16)22/h2-8,13H,9-12H2,1H3
InChIKeyLDJHQWKWCJUYHN-UHFFFAOYSA-N
XLogP2.88
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.88
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 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione (CID 3638716) is 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione is CC1CCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is LDJHQWKWCJUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13-9-11-21(12-10-13)26(24,25)17-8-4-7-16-18(17)20(23)15-6-3-2-5-14(15)19(16)22/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 369.44 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 3638716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).