methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride

C8H17ClN2O4S — CID 173026565

IUPACmethyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride
SMILESCOC(=O)CCS(=O)(=O)N1CCNCC1.Cl
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H
InChIKeyYCJJUNYEUMJIHI-UHFFFAOYSA-N
MW272.75 g/mol
LogP-0.79
Rot. Bonds4

About methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride

methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride (PubChem CID 173026565) has the molecular formula C8H17ClN2O4S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride
PubChem CID173026565
Molecular FormulaC8H17ClN2O4S
Molecular Weight272.75 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride
SMILESCOC(=O)CCS(=O)(=O)N1CCNCC1.Cl
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H
InChIKeyYCJJUNYEUMJIHI-UHFFFAOYSA-N
XLogP-0.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride?
The IUPAC name of methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride (CID 173026565) is methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride.
What is the SMILES notation for methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride?
The canonical SMILES for methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride is COC(=O)CCS(=O)(=O)N1CCNCC1.Cl.
What is the InChIKey of methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride?
The InChIKey is YCJJUNYEUMJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H.
What are the key properties of methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride?
methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride has a molecular weight of 272.75 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride is sourced from PubChem (CID 173026565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).