methyl 2-(piperazin-1-ylsulfonylamino)propanoate

C8H17N3O4S — CID 22615502

IUPACmethyl 2-(piperazin-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H17N3O4S/c1-7(8(12)15-2)10-16(13,14)11-5-3-9-4-6-11/h7,9-10H,3-6H2,1-2H3
InChIKeyHOLKVLIXMKHADD-UHFFFAOYSA-N
MW251.31 g/mol
LogP-1.71
Rot. Bonds4

About methyl 2-(piperazin-1-ylsulfonylamino)propanoate

methyl 2-(piperazin-1-ylsulfonylamino)propanoate (PubChem CID 22615502) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 2-(piperazin-1-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(piperazin-1-ylsulfonylamino)propanoate
PubChem CID22615502
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-(piperazin-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H17N3O4S/c1-7(8(12)15-2)10-16(13,14)11-5-3-9-4-6-11/h7,9-10H,3-6H2,1-2H3
InChIKeyHOLKVLIXMKHADD-UHFFFAOYSA-N
XLogP-1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(piperazin-1-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-(piperazin-1-ylsulfonylamino)propanoate (CID 22615502) is methyl 2-(piperazin-1-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-(piperazin-1-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-(piperazin-1-ylsulfonylamino)propanoate is COC(=O)C(C)NS(=O)(=O)N1CCNCC1.
What is the InChIKey of methyl 2-(piperazin-1-ylsulfonylamino)propanoate?
The InChIKey is HOLKVLIXMKHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-7(8(12)15-2)10-16(13,14)11-5-3-9-4-6-11/h7,9-10H,3-6H2,1-2H3.
What are the key properties of methyl 2-(piperazin-1-ylsulfonylamino)propanoate?
methyl 2-(piperazin-1-ylsulfonylamino)propanoate has a molecular weight of 251.31 g/mol, XLogP of -1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(piperazin-1-ylsulfonylamino)propanoate is sourced from PubChem (CID 22615502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).