N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide

C10H22N4O5S2 — CID 82833756

IUPACN'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C10H22N4O5S2/c1-3-9(10(11)12-15)13-4-6-14(7-5-13)21(18,19)8-20(2,16)17/h9,15H,3-8H2,1-2H3,(H2,11,12)
InChIKeyILXIKBSKCNVGMU-UHFFFAOYSA-N
MW342.44 g/mol
LogP-1.54
Rot. Bonds6

About N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide

N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide (PubChem CID 82833756) has the molecular formula C10H22N4O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide
PubChem CID82833756
Molecular FormulaC10H22N4O5S2
Molecular Weight342.44 g/mol
Exact Mass342.10
IUPAC NameN'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C10H22N4O5S2/c1-3-9(10(11)12-15)13-4-6-14(7-5-13)21(18,19)8-20(2,16)17/h9,15H,3-8H2,1-2H3,(H2,11,12)
InChIKeyILXIKBSKCNVGMU-UHFFFAOYSA-N
XLogP-1.54
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide (CID 82833756) is N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide?
The InChIKey is ILXIKBSKCNVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O5S2/c1-3-9(10(11)12-15)13-4-6-14(7-5-13)21(18,19)8-20(2,16)17/h9,15H,3-8H2,1-2H3,(H2,11,12).
What are the key properties of N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide has a molecular weight of 342.44 g/mol, XLogP of -1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]butanimidamide is sourced from PubChem (CID 82833756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).