3-piperazin-1-ylsulfonylpropyl acetate

C9H18N2O4S — CID 141339113

IUPAC3-piperazin-1-ylsulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C9H18N2O4S/c1-9(12)15-7-2-8-16(13,14)11-5-3-10-4-6-11/h10H,2-8H2,1H3
InChIKeyXMJZMFQOQWEDNB-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.83
Rot. Bonds5

About 3-piperazin-1-ylsulfonylpropyl acetate

3-piperazin-1-ylsulfonylpropyl acetate (PubChem CID 141339113) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-piperazin-1-ylsulfonylpropyl acetate.

Molecular Properties

Compound Name3-piperazin-1-ylsulfonylpropyl acetate
PubChem CID141339113
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-piperazin-1-ylsulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C9H18N2O4S/c1-9(12)15-7-2-8-16(13,14)11-5-3-10-4-6-11/h10H,2-8H2,1H3
InChIKeyXMJZMFQOQWEDNB-UHFFFAOYSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxypropanesulfonyl)piperazine hydrochloride
CID 71756651
3-[1-[3-(2,2,2-Trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate
CID 175231478
3-(4-Methylpiperazin-1-yl)sulfonylpropyl acetate
CID 54395612
Methyl 3-{[(2-piperidin-1-ylethyl)amino]sulfonyl}propanoate
CID 58659544
Methyl 3-piperazin-1-ylsulfonylpropanoate
CID 61460632
4-(2-Methoxycarbonyl-ethanesulfonyl)-piperazin-1-ium chloride
CID 66872294
4-(2-Methoxycarbonyl-ethanesulfonyl)-piperazin-1-ium
CID 86611201
Methyl 3-piperazin-1-ylsulfonylpropanoate;hydrochloride
CID 173026565
Tert-butyl 2-piperazin-1-ylsulfonylacetate
CID 174360215
2-(4-Propylsulfonylpiperazin-1-ium-1-yl)acetate
CID 28705095
2-(4-Butylsulfonylpiperazin-1-ium-1-yl)acetate
CID 28705097
3-(4-Ethylsulfonylpiperazin-1-ium-1-yl)propanoate
CID 28708522

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylsulfonylpropyl acetate?
The IUPAC name of 3-piperazin-1-ylsulfonylpropyl acetate (CID 141339113) is 3-piperazin-1-ylsulfonylpropyl acetate.
What is the SMILES notation for 3-piperazin-1-ylsulfonylpropyl acetate?
The canonical SMILES for 3-piperazin-1-ylsulfonylpropyl acetate is CC(=O)OCCCS(=O)(=O)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylsulfonylpropyl acetate?
The InChIKey is XMJZMFQOQWEDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(12)15-7-2-8-16(13,14)11-5-3-10-4-6-11/h10H,2-8H2,1H3.
What are the key properties of 3-piperazin-1-ylsulfonylpropyl acetate?
3-piperazin-1-ylsulfonylpropyl acetate has a molecular weight of 250.32 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylsulfonylpropyl acetate is sourced from PubChem (CID 141339113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).