2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one

C15H28N2O3S — CID 116599150

IUPAC2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)C1CCCC(S(C)(=O)=O)C1)N1CCNCC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,17-9-7-16-8-10-17)14(18)12-5-4-6-13(11-12)21(3,19)20/h12-13,16H,4-11H2,1-3H3
InChIKeyYLCMCZWYWVCDNI-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.84
Rot. Bonds4

About 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one

2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one (PubChem CID 116599150) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one
PubChem CID116599150
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)C1CCCC(S(C)(=O)=O)C1)N1CCNCC1
InChIInChI=1S/C15H28N2O3S/c1-15(2,17-9-7-16-8-10-17)14(18)12-5-4-6-13(11-12)21(3,19)20/h12-13,16H,4-11H2,1-3H3
InChIKeyYLCMCZWYWVCDNI-UHFFFAOYSA-N
XLogP0.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one (CID 116599150) is 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one is CC(C)(C(=O)C1CCCC(S(C)(=O)=O)C1)N1CCNCC1.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one?
The InChIKey is YLCMCZWYWVCDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2,17-9-7-16-8-10-17)14(18)12-5-4-6-13(11-12)21(3,19)20/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one?
2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one has a molecular weight of 316.47 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylcyclohexyl)-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 116599150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).