3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione

C12H19N3O5S — CID 66060961

IUPAC3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O5S/c1-8-11(17)13-10(16)7-15(8)12(18)9-3-5-14(6-4-9)21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyRTXOATRMICGFLC-UHFFFAOYSA-N
MW317.37 g/mol
LogP-1.47
Rot. Bonds2

About 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione

3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione (PubChem CID 66060961) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione
PubChem CID66060961
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O5S/c1-8-11(17)13-10(16)7-15(8)12(18)9-3-5-14(6-4-9)21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyRTXOATRMICGFLC-UHFFFAOYSA-N
XLogP-1.47
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione (CID 66060961) is 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione?
The InChIKey is RTXOATRMICGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8-11(17)13-10(16)7-15(8)12(18)9-3-5-14(6-4-9)21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16,17).
What are the key properties of 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione?
3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione has a molecular weight of 317.37 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66060961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).