1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine

C14H20N2O4S — CID 117497687

IUPAC1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
SMILESCS(=O)(=O)c1c(CCN2CCNCC2)ccc2c1OCO2
InChIInChI=1S/C14H20N2O4S/c1-21(17,18)14-11(2-3-12-13(14)20-10-19-12)4-7-16-8-5-15-6-9-16/h2-3,15H,4-10H2,1H3
InChIKeyQLIRHXWEXBMCTB-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.27
Rot. Bonds4

About 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine

1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine (PubChem CID 117497687) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
PubChem CID117497687
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
SMILESCS(=O)(=O)c1c(CCN2CCNCC2)ccc2c1OCO2
InChIInChI=1S/C14H20N2O4S/c1-21(17,18)14-11(2-3-12-13(14)20-10-19-12)4-7-16-8-5-15-6-9-16/h2-3,15H,4-10H2,1H3
InChIKeyQLIRHXWEXBMCTB-UHFFFAOYSA-N
XLogP0.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117415471
1-[2-(6-methyl-1,3-benzodioxol-4-yl)ethyl]piperazine
CID 117374191
1-[2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]ethyl]piperazine
CID 117446437
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
1-[2-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethyl]piperazine
CID 117419870
1-[2-(5-methyl-2-methylsulfonylphenyl)ethyl]piperazine
CID 82264703
2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
CID 117487132
1-[2-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]piperazine
CID 117472279
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
1-[2-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperazine
CID 117442959
3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
CID 117465784
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine?
The IUPAC name of 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine (CID 117497687) is 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine?
The canonical SMILES for 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine is CS(=O)(=O)c1c(CCN2CCNCC2)ccc2c1OCO2.
What is the InChIKey of 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine?
The InChIKey is QLIRHXWEXBMCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(17,18)14-11(2-3-12-13(14)20-10-19-12)4-7-16-8-5-15-6-9-16/h2-3,15H,4-10H2,1H3.
What are the key properties of 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine?
1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine has a molecular weight of 312.39 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine is sourced from PubChem (CID 117497687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).