methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate

C10H20N2O6S2 — CID 82842074

IUPACmethyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O6S2/c1-18-10(13)3-4-11-5-7-12(8-6-11)20(16,17)9-19(2,14)15/h3-9H2,1-2H3
InChIKeyFJCZTMFXROZNTK-UHFFFAOYSA-N
MW328.41 g/mol
LogP-1.50
Rot. Bonds6

About methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate

methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate (PubChem CID 82842074) has the molecular formula C10H20N2O6S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
PubChem CID82842074
Molecular FormulaC10H20N2O6S2
Molecular Weight328.41 g/mol
Exact Mass328.08
IUPAC Namemethyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O6S2/c1-18-10(13)3-4-11-5-7-12(8-6-11)20(16,17)9-19(2,14)15/h3-9H2,1-2H3
InChIKeyFJCZTMFXROZNTK-UHFFFAOYSA-N
XLogP-1.50
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
CID 115536242
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
methyl 3-[4-[methyl(propan-2-yl)sulfamoyl]piperazin-1-yl]propanoate
CID 78971806
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate
CID 115533458
methyl 3-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]propanoate
CID 115533477
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate (CID 82842074) is methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1.
What is the InChIKey of methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate?
The InChIKey is FJCZTMFXROZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S2/c1-18-10(13)3-4-11-5-7-12(8-6-11)20(16,17)9-19(2,14)15/h3-9H2,1-2H3.
What are the key properties of methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of -1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 82842074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).