2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate

C13H27N3O4S — CID 89034076

IUPAC2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C13H27N3O4S/c1-21(17,18)20-13-10-15-5-2-14(3-6-15)4-7-16-8-11-19-12-9-16/h2-13H2,1H3
InChIKeySQJSXSQLOOTKND-UHFFFAOYSA-N
MW321.44 g/mol
LogP-1.09
Rot. Bonds7

About 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate

2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate (PubChem CID 89034076) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate
PubChem CID89034076
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C13H27N3O4S/c1-21(17,18)20-13-10-15-5-2-14(3-6-15)4-7-16-8-11-19-12-9-16/h2-13H2,1H3
InChIKeySQJSXSQLOOTKND-UHFFFAOYSA-N
XLogP-1.09
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
CID 147517503
3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl methanesulfonate
CID 159603618
methanesulfonyl chloride;2-(2-morpholin-4-ylethoxy)ethanol;2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
CID 161173837
2-(2-oxomorpholin-4-yl)ethyl methanesulfonate
CID 15287412
ethane;4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]morpholine
CID 143677740
bis(3-morpholin-4-ylpropyl) sulfate
CID 57165221
3-morpholin-4-ylbutyl methanesulfonate
CID 54519605
3-morpholin-4-ylpropyl propane-1-sulfonate
CID 118072969
4-[2-(4-methylpiperazin-1-yl)ethyl]morpholine
CID 20719664
methyl 2-morpholin-4-ylethanesulfonate
CID 15145735
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
4-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]morpholine
CID 139839803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate (CID 89034076) is 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCN1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate?
The InChIKey is SQJSXSQLOOTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-21(17,18)20-13-10-15-5-2-14(3-6-15)4-7-16-8-11-19-12-9-16/h2-13H2,1H3.
What are the key properties of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate?
2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate has a molecular weight of 321.44 g/mol, XLogP of -1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 89034076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).