methyl 3-piperazin-1-ylsulfonylpropanoate

C8H16N2O4S — CID 61460632

IUPACmethyl 3-piperazin-1-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3
InChIKeyVQLHBMNUKKVLEU-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.22
Rot. Bonds4

About methyl 3-piperazin-1-ylsulfonylpropanoate

methyl 3-piperazin-1-ylsulfonylpropanoate (PubChem CID 61460632) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 3-piperazin-1-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-piperazin-1-ylsulfonylpropanoate
PubChem CID61460632
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-piperazin-1-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3
InChIKeyVQLHBMNUKKVLEU-UHFFFAOYSA-N
XLogP-1.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.22
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?
The IUPAC name of methyl 3-piperazin-1-ylsulfonylpropanoate (CID 61460632) is methyl 3-piperazin-1-ylsulfonylpropanoate.
What is the SMILES notation for methyl 3-piperazin-1-ylsulfonylpropanoate?
The canonical SMILES for methyl 3-piperazin-1-ylsulfonylpropanoate is COC(=O)CCS(=O)(=O)N1CCNCC1.
What is the InChIKey of methyl 3-piperazin-1-ylsulfonylpropanoate?
The InChIKey is VQLHBMNUKKVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3.
What are the key properties of methyl 3-piperazin-1-ylsulfonylpropanoate?
methyl 3-piperazin-1-ylsulfonylpropanoate has a molecular weight of 236.29 g/mol, XLogP of -1.22, 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 is sourced from PubChem (CID 61460632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).