1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine

C12H26N2O2S — CID 20811810

IUPAC1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine
SMILESCC(C)CCN1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-12(2)4-5-13-6-8-14(9-7-13)10-11-17(3,15)16/h12H,4-11H2,1-3H3
InChIKeyMPGMAZWBAJJIKT-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.69
Rot. Bonds6

About 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine

1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine (PubChem CID 20811810) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine
PubChem CID20811810
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine
SMILESCC(C)CCN1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-12(2)4-5-13-6-8-14(9-7-13)10-11-17(3,15)16/h12H,4-11H2,1-3H3
InChIKeyMPGMAZWBAJJIKT-UHFFFAOYSA-N
XLogP0.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]butane-1-sulfonamide
CID 56806273
1-(2-Methylbutyl)-4-(2-methylsulfonylethyl)piperazine
CID 84592132
1-(2,4-Dimethylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 121521066
4-(1,4-Dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate
CID 155817885
N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide
CID 56805875
5-(1-Piperidyl)pentyl isopentyl sulfone
CID 18965255
3-(1-Piperidyl)propyl isopentyl sulfone
CID 18965292
1,1,3-Trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
CID 20632595
4-Methyl-1-(2-methylsulfonylethyl)piperidine
CID 20752926
4-(3,3-Dimethylbutyl)-1,4-thiazinane 1,1-dioxide
CID 20792987
1-(4-Methylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 20811799
4-(4-Methylpentyl)-1,4-thiazinane 1,1-dioxide
CID 20811836

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine (CID 20811810) is 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine is CC(C)CCN1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is MPGMAZWBAJJIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-12(2)4-5-13-6-8-14(9-7-13)10-11-17(3,15)16/h12H,4-11H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine?
1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 262.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 20811810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).