[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate

C14H22N2O3S — CID 71653293

IUPAC[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate
SMILESCCCN1CCN(c2cccc(OS(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H22N2O3S/c1-3-7-15-8-10-16(11-9-15)13-5-4-6-14(12-13)19-20(2,17)18/h4-6,12H,3,7-11H2,1-2H3
InChIKeyOWLZUFIBDOBKER-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.56
Rot. Bonds5

About [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate

[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate (PubChem CID 71653293) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate
PubChem CID71653293
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate
SMILESCCCN1CCN(c2cccc(OS(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H22N2O3S/c1-3-7-15-8-10-16(11-9-15)13-5-4-6-14(12-13)19-20(2,17)18/h4-6,12H,3,7-11H2,1-2H3
InChIKeyOWLZUFIBDOBKER-UHFFFAOYSA-N
XLogP1.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.56
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 [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate?
The IUPAC name of [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate (CID 71653293) is [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate is CCCN1CCN(c2cccc(OS(C)(=O)=O)c2)CC1.
What is the InChIKey of [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate?
The InChIKey is OWLZUFIBDOBKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-7-15-8-10-16(11-9-15)13-5-4-6-14(12-13)19-20(2,17)18/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate?
[3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate has a molecular weight of 298.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propylpiperazin-1-yl)phenyl] methanesulfonate is sourced from PubChem (CID 71653293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).