N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide

C9H20N4O3S — CID 55136210

IUPACN'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide
SMILESCC(C/C(N)=N/O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O3S/c1-8(7-9(10)11-14)12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyAHAGCNMFOFOQSG-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.91
Rot. Bonds4

About N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide

N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide (PubChem CID 55136210) has the molecular formula C9H20N4O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide
PubChem CID55136210
Molecular FormulaC9H20N4O3S
Molecular Weight264.35 g/mol
Exact Mass264.13
IUPAC NameN'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide
SMILESCC(C/C(N)=N/O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O3S/c1-8(7-9(10)11-14)12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyAHAGCNMFOFOQSG-UHFFFAOYSA-N
XLogP-0.91
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The IUPAC name of N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide (CID 55136210) is N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide is CC(C/C(N)=N/O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
The InChIKey is AHAGCNMFOFOQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S/c1-8(7-9(10)11-14)12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11).
What are the key properties of N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide?
N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide has a molecular weight of 264.35 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)butanimidamide is sourced from PubChem (CID 55136210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).