2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride

C12H27ClN2O2S — CID 120725770

IUPAC2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride
SMILESCCCC(C)CS(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C12H26N2O2S.ClH/c1-5-6-10(2)9-17(15,16)14-8-7-13-11(3)12(14)4;/h10-13H,5-9H2,1-4H3;1H
InChIKeyJXTMXJADKCRRCK-UHFFFAOYSA-N
MW298.88 g/mol
LogP1.86
Rot. Bonds5

About 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride

2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride (PubChem CID 120725770) has the molecular formula C12H27ClN2O2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride
PubChem CID120725770
Molecular FormulaC12H27ClN2O2S
Molecular Weight298.88 g/mol
Exact Mass298.15
IUPAC Name2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride
SMILESCCCC(C)CS(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C12H26N2O2S.ClH/c1-5-6-10(2)9-17(15,16)14-8-7-13-11(3)12(14)4;/h10-13H,5-9H2,1-4H3;1H
InChIKeyJXTMXJADKCRRCK-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride?
The IUPAC name of 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride (CID 120725770) is 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride?
The canonical SMILES for 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride is CCCC(C)CS(=O)(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride?
The InChIKey is JXTMXJADKCRRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S.ClH/c1-5-6-10(2)9-17(15,16)14-8-7-13-11(3)12(14)4;/h10-13H,5-9H2,1-4H3;1H.
What are the key properties of 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride?
2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride has a molecular weight of 298.88 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-methylpentylsulfonyl)piperazine;hydrochloride is sourced from PubChem (CID 120725770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).