4-(4-methylsulfonylpiperazin-1-yl)butanimidamide

C9H20N4O2S — CID 62993792

IUPAC4-(4-methylsulfonylpiperazin-1-yl)butanimidamide
SMILES[H]/N=C(\N)CCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O2S/c1-16(14,15)13-7-5-12(6-8-13)4-2-3-9(10)11/h2-8H2,1H3,(H3,10,11)
InChIKeyZISKXMYDHLQQOL-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.72
Rot. Bonds5

About 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide

4-(4-methylsulfonylpiperazin-1-yl)butanimidamide (PubChem CID 62993792) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)butanimidamide
PubChem CID62993792
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)butanimidamide
SMILES[H]/N=C(\N)CCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O2S/c1-16(14,15)13-7-5-12(6-8-13)4-2-3-9(10)11/h2-8H2,1H3,(H3,10,11)
InChIKeyZISKXMYDHLQQOL-UHFFFAOYSA-N
XLogP-0.72
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide (CID 62993792) is 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide is [H]/N=C(\N)CCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The InChIKey is ZISKXMYDHLQQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c1-16(14,15)13-7-5-12(6-8-13)4-2-3-9(10)11/h2-8H2,1H3,(H3,10,11).
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
4-(4-methylsulfonylpiperazin-1-yl)butanimidamide has a molecular weight of 248.35 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazin-1-yl)butanimidamide is sourced from PubChem (CID 62993792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).