1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine

C9H19N3O2S — CID 21029889

IUPAC1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine
SMILES[CH2-][NH+]1CC(N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C9H19N3O2S/c1-10-7-9(8-10)11-3-5-12(6-4-11)15(2,13)14/h9-10H,1,3-8H2,2H3
InChIKeyMROSCGUCJNYKAF-UHFFFAOYSA-N
MW233.34 g/mol
LogP-2.38
Rot. Bonds2

About 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine

1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine (PubChem CID 21029889) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine
PubChem CID21029889
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine
SMILES[CH2-][NH+]1CC(N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C9H19N3O2S/c1-10-7-9(8-10)11-3-5-12(6-4-11)15(2,13)14/h9-10H,1,3-8H2,2H3
InChIKeyMROSCGUCJNYKAF-UHFFFAOYSA-N
XLogP-2.38
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine (CID 21029889) is 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine is [CH2-][NH+]1CC(N2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine?
The InChIKey is MROSCGUCJNYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-10-7-9(8-10)11-3-5-12(6-4-11)15(2,13)14/h9-10H,1,3-8H2,2H3.
What are the key properties of 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine?
1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine has a molecular weight of 233.34 g/mol, XLogP of -2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methanidylazetidin-1-ium-3-yl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 21029889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).