[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate

C15H28N2O3S — CID 139434602

IUPAC[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C15H28N2O3S/c1-21(18,19)20-15-6-4-14(5-7-15)17-10-8-16(9-11-17)12-13-2-3-13/h13-15H,2-12H2,1H3
InChIKeyQQBKREQXMJFQLC-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.30
Rot. Bonds5

About [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate

[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate (PubChem CID 139434602) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate
PubChem CID139434602
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C15H28N2O3S/c1-21(18,19)20-15-6-4-14(5-7-15)17-10-8-16(9-11-17)12-13-2-3-13/h13-15H,2-12H2,1H3
InChIKeyQQBKREQXMJFQLC-UHFFFAOYSA-N
XLogP1.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate (CID 139434602) is [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(N2CCN(CC3CC3)CC2)CC1.
What is the InChIKey of [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate?
The InChIKey is QQBKREQXMJFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-21(18,19)20-15-6-4-14(5-7-15)17-10-8-16(9-11-17)12-13-2-3-13/h13-15H,2-12H2,1H3.
What are the key properties of [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate?
[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate has a molecular weight of 316.47 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 139434602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).