1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine

C13H28N2O2S — CID 20811799

IUPAC1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine
SMILESCC(C)CCCN1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H28N2O2S/c1-13(2)5-4-6-14-7-9-15(10-8-14)11-12-18(3,16)17/h13H,4-12H2,1-3H3
InChIKeyWIUHVPRMCXZGMM-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.08
Rot. Bonds7

About 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine

1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine (PubChem CID 20811799) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine
PubChem CID20811799
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine
SMILESCC(C)CCCN1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H28N2O2S/c1-13(2)5-4-6-14-7-9-15(10-8-14)11-12-18(3,16)17/h13H,4-12H2,1-3H3
InChIKeyWIUHVPRMCXZGMM-UHFFFAOYSA-N
XLogP1.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylpiperidin-1-yl)ethyl]-3-methylsulfonylpropane-1-sulfonamide
CID 53622765
N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-methylsulfonylcyclopentan-1-amine
CID 71968292
1-(2-Methylbutyl)-4-(2-methylsulfonylethyl)piperazine
CID 84592132
1-[(2S)-4-methylpentan-2-yl]sulfonylpiperidine
CID 97213735
1-(2,4-Dimethylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 121521066
1-Ethylsulfonyl-3-methylpiperidine
CID 303056
3-Methyl-1-(propane-1-sulfonyl)piperidine
CID 303131
1-(3-Methyl-1-methylsulfonylbutan-2-yl)piperidine
CID 134992857
1-(Butane-1-sulfonyl)-3-methylpiperidine
CID 303122
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine (CID 20811799) is 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine is CC(C)CCCN1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is WIUHVPRMCXZGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-13(2)5-4-6-14-7-9-15(10-8-14)11-12-18(3,16)17/h13H,4-12H2,1-3H3.
What are the key properties of 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine?
1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 276.45 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 20811799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).