5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine

C16H34N2O2S — CID 79558802

IUPAC5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine
SMILESCCC(C)C1CN(CC(C)(C)S(C)(=O)=O)C(C(C)C)CN1
InChIInChI=1S/C16H34N2O2S/c1-8-13(4)14-10-18(15(9-17-14)12(2)3)11-16(5,6)21(7,19)20/h12-15,17H,8-11H2,1-7H3
InChIKeyWJDXQYUPKIHALT-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.15
Rot. Bonds6

About 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine

5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine (PubChem CID 79558802) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine
PubChem CID79558802
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine
SMILESCCC(C)C1CN(CC(C)(C)S(C)(=O)=O)C(C(C)C)CN1
InChIInChI=1S/C16H34N2O2S/c1-8-13(4)14-10-18(15(9-17-14)12(2)3)11-16(5,6)21(7,19)20/h12-15,17H,8-11H2,1-7H3
InChIKeyWJDXQYUPKIHALT-UHFFFAOYSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine?
The IUPAC name of 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine (CID 79558802) is 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine?
The canonical SMILES for 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine is CCC(C)C1CN(CC(C)(C)S(C)(=O)=O)C(C(C)C)CN1.
What is the InChIKey of 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine?
The InChIKey is WJDXQYUPKIHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-8-13(4)14-10-18(15(9-17-14)12(2)3)11-16(5,6)21(7,19)20/h12-15,17H,8-11H2,1-7H3.
What are the key properties of 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine?
5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine has a molecular weight of 318.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-(2-methyl-2-methylsulfonylpropyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 79558802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).