3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione

C13H15NO4S — CID 149275274

IUPAC3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione
SMILESCc1ccc(S(=O)(=O)CC2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H15NO4S/c1-9-2-5-11(6-3-9)19(17,18)8-10-4-7-12(15)14-13(10)16/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15,16)
InChIKeyXRWKXCWLWRLPQL-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.82
Rot. Bonds3

About 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione

3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione (PubChem CID 149275274) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione
PubChem CID149275274
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione
SMILESCc1ccc(S(=O)(=O)CC2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H15NO4S/c1-9-2-5-11(6-3-9)19(17,18)8-10-4-7-12(15)14-13(10)16/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15,16)
InChIKeyXRWKXCWLWRLPQL-UHFFFAOYSA-N
XLogP0.82
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione?
The IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione (CID 149275274) is 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione is Cc1ccc(S(=O)(=O)CC2CCC(=O)NC2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione?
The InChIKey is XRWKXCWLWRLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9-2-5-11(6-3-9)19(17,18)8-10-4-7-12(15)14-13(10)16/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione?
3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione has a molecular weight of 281.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylmethyl]piperidine-2,6-dione is sourced from PubChem (CID 149275274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).