N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide

C9H20N4O3S — CID 77012638

IUPACN'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O3S/c1-9(2,8(10)11-14)12-4-6-13(7-5-12)17(3,15)16/h14H,4-7H2,1-3H3,(H2,10,11)
InChIKeyVYBKOJQNEBFOIS-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.91
Rot. Bonds3

About N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide

N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide (PubChem CID 77012638) has the molecular formula C9H20N4O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide
PubChem CID77012638
Molecular FormulaC9H20N4O3S
Molecular Weight264.35 g/mol
Exact Mass264.13
IUPAC NameN'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O3S/c1-9(2,8(10)11-14)12-4-6-13(7-5-12)17(3,15)16/h14H,4-7H2,1-3H3,(H2,10,11)
InChIKeyVYBKOJQNEBFOIS-UHFFFAOYSA-N
XLogP-0.91
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide (CID 77012638) is N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide is CC(C)(C(N)=NO)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The InChIKey is VYBKOJQNEBFOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S/c1-9(2,8(10)11-14)12-4-6-13(7-5-12)17(3,15)16/h14H,4-7H2,1-3H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide has a molecular weight of 264.35 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 77012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).