(4-piperazin-1-ylcyclohexyl) methanesulfonate

C11H22N2O3S — CID 170161612

IUPAC(4-piperazin-1-ylcyclohexyl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C11H22N2O3S/c1-17(14,15)16-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h10-12H,2-9H2,1H3
InChIKeyANCYGYRODOTIOT-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.18
Rot. Bonds3

About (4-piperazin-1-ylcyclohexyl) methanesulfonate

(4-piperazin-1-ylcyclohexyl) methanesulfonate (PubChem CID 170161612) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (4-piperazin-1-ylcyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-piperazin-1-ylcyclohexyl) methanesulfonate
PubChem CID170161612
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(4-piperazin-1-ylcyclohexyl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C11H22N2O3S/c1-17(14,15)16-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h10-12H,2-9H2,1H3
InChIKeyANCYGYRODOTIOT-UHFFFAOYSA-N
XLogP0.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxycyclohexyl)piperazine
CID 84115750
6-Piperazin-1-ylhexyl methanesulfonate
CID 19894629
4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine
CID 104458793
[4-(3-Oxopiperazin-1-yl)cyclohexyl] methanesulfonate
CID 118630310
N-[(4-methoxypiperidin-2-yl)methyl]methanesulfonamide
CID 139343242
[4-[4-(Cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate
CID 139434602
[4-(Propylamino)cyclohexyl] methanesulfonate
CID 163816725
(1r,4r)-4-(Methylamino)cyclohexyl methanesulfonate
CID 165915000
N-(4-hydroxycyclohexyl)-2-piperazin-1-ylethanesulfonamide
CID 61546811
N-[4-(methylamino)cyclohexyl]oxymethanesulfonamide
CID 84131470
4-[(1-Methylsulfonylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 103775409
1-ethylsulfonyl-N-(4-methoxycyclohexyl)piperidin-4-amine
CID 104457106

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-ylcyclohexyl) methanesulfonate?
The IUPAC name of (4-piperazin-1-ylcyclohexyl) methanesulfonate (CID 170161612) is (4-piperazin-1-ylcyclohexyl) methanesulfonate.
What is the SMILES notation for (4-piperazin-1-ylcyclohexyl) methanesulfonate?
The canonical SMILES for (4-piperazin-1-ylcyclohexyl) methanesulfonate is CS(=O)(=O)OC1CCC(N2CCNCC2)CC1.
What is the InChIKey of (4-piperazin-1-ylcyclohexyl) methanesulfonate?
The InChIKey is ANCYGYRODOTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-17(14,15)16-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h10-12H,2-9H2,1H3.
What are the key properties of (4-piperazin-1-ylcyclohexyl) methanesulfonate?
(4-piperazin-1-ylcyclohexyl) methanesulfonate has a molecular weight of 262.37 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-ylcyclohexyl) methanesulfonate is sourced from PubChem (CID 170161612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).