2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine

C13H28N2O2S — CID 64837894

IUPAC2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine
SMILESCC(C)C1CN(CCCS(C)(=O)=O)C(C)(C)CN1
InChIInChI=1S/C13H28N2O2S/c1-11(2)12-9-15(13(3,4)10-14-12)7-6-8-18(5,16)17/h11-12,14H,6-10H2,1-5H3
InChIKeyWUJNYNPLOOYWIZ-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.13
Rot. Bonds5

About 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine

2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine (PubChem CID 64837894) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine
PubChem CID64837894
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine
SMILESCC(C)C1CN(CCCS(C)(=O)=O)C(C)(C)CN1
InChIInChI=1S/C13H28N2O2S/c1-11(2)12-9-15(13(3,4)10-14-12)7-6-8-18(5,16)17/h11-12,14H,6-10H2,1-5H3
InChIKeyWUJNYNPLOOYWIZ-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine?
The IUPAC name of 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine (CID 64837894) is 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine?
The canonical SMILES for 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine is CC(C)C1CN(CCCS(C)(=O)=O)C(C)(C)CN1.
What is the InChIKey of 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine?
The InChIKey is WUJNYNPLOOYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-11(2)12-9-15(13(3,4)10-14-12)7-6-8-18(5,16)17/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine?
2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine has a molecular weight of 276.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylsulfonylpropyl)-5-propan-2-ylpiperazine is sourced from PubChem (CID 64837894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).