N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide

C9H20N4O3S — CID 76980066

IUPACN'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(CN1CCN(S(C)(=O)=O)CC1)C(N)=NO
InChIInChI=1S/C9H20N4O3S/c1-8(9(10)11-14)7-12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyQTNPMLKDSVZBJZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP-1.05
Rot. Bonds4

About N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide

N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide (PubChem CID 76980066) has the molecular formula C9H20N4O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
PubChem CID76980066
Molecular FormulaC9H20N4O3S
Molecular Weight264.35 g/mol
Exact Mass264.13
IUPAC NameN'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILESCC(CN1CCN(S(C)(=O)=O)CC1)C(N)=NO
InChIInChI=1S/C9H20N4O3S/c1-8(9(10)11-14)7-12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyQTNPMLKDSVZBJZ-UHFFFAOYSA-N
XLogP-1.05
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 ≤ 5-1.05
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-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide (CID 76980066) is N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide is CC(CN1CCN(S(C)(=O)=O)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The InChIKey is QTNPMLKDSVZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S/c1-8(9(10)11-14)7-12-3-5-13(6-4-12)17(2,15)16/h8,14H,3-7H2,1-2H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide has a molecular weight of 264.35 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 76980066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).