1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine

C13H25N3O2S — CID 136571279

IUPAC1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine
SMILESC=CCCS(=O)(=O)N1CC(N2CCN(CC)CC2)C1
InChIInChI=1S/C13H25N3O2S/c1-3-5-10-19(17,18)16-11-13(12-16)15-8-6-14(4-2)7-9-15/h3,13H,1,4-12H2,2H3
InChIKeyWNQIGSZKYLAOBF-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.21
Rot. Bonds6

About 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine

1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine (PubChem CID 136571279) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine
PubChem CID136571279
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine
SMILESC=CCCS(=O)(=O)N1CC(N2CCN(CC)CC2)C1
InChIInChI=1S/C13H25N3O2S/c1-3-5-10-19(17,18)16-11-13(12-16)15-8-6-14(4-2)7-9-15/h3,13H,1,4-12H2,2H3
InChIKeyWNQIGSZKYLAOBF-UHFFFAOYSA-N
XLogP0.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine?
The IUPAC name of 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine (CID 136571279) is 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine.
What is the SMILES notation for 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine?
The canonical SMILES for 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine is C=CCCS(=O)(=O)N1CC(N2CCN(CC)CC2)C1.
What is the InChIKey of 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine?
The InChIKey is WNQIGSZKYLAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-5-10-19(17,18)16-11-13(12-16)15-8-6-14(4-2)7-9-15/h3,13H,1,4-12H2,2H3.
What are the key properties of 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine?
1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine has a molecular weight of 287.43 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-3-enylsulfonylazetidin-3-yl)-4-ethylpiperazine is sourced from PubChem (CID 136571279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).