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

C20H19NO4S — CID 3801619

IUPAC2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO4S/c1-13-6-4-5-11-21(13)26(24,25)14-9-10-17-18(12-14)20(23)16-8-3-2-7-15(16)19(17)22/h2-3,7-10,12-13H,4-6,11H2,1H3
InChIKeyDVOPKQKWAHUVJR-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.03
Rot. Bonds2

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

2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione (PubChem CID 3801619) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
PubChem CID3801619
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO4S/c1-13-6-4-5-11-21(13)26(24,25)14-9-10-17-18(12-14)20(23)16-8-3-2-7-15(16)19(17)22/h2-3,7-10,12-13H,4-6,11H2,1H3
InChIKeyDVOPKQKWAHUVJR-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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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Related Compounds

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(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
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(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
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CID 43107737
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
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CID 43506697

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The IUPAC name of 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione (CID 3801619) is 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione is CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
The InChIKey is DVOPKQKWAHUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13-6-4-5-11-21(13)26(24,25)14-9-10-17-18(12-14)20(23)16-8-3-2-7-15(16)19(17)22/h2-3,7-10,12-13H,4-6,11H2,1H3.
What are the key properties of 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione?
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione has a molecular weight of 369.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 3801619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).