2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide

C9H21N3O5S2 — CID 76988701

IUPAC2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide
SMILESCCC(CC)(NS(=O)(=O)CCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C9H21N3O5S2/c1-4-9(5-2,8(10)11-13)12-19(16,17)7-6-18(3,14)15/h12-13H,4-7H2,1-3H3,(H2,10,11)
InChIKeyJEXZHJAWBRTTAJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.74
Rot. Bonds8

About 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide

2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide (PubChem CID 76988701) has the molecular formula C9H21N3O5S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide.

Molecular Properties

Compound Name2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide
PubChem CID76988701
Molecular FormulaC9H21N3O5S2
Molecular Weight315.42 g/mol
Exact Mass315.09
IUPAC Name2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide
SMILESCCC(CC)(NS(=O)(=O)CCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C9H21N3O5S2/c1-4-9(5-2,8(10)11-13)12-19(16,17)7-6-18(3,14)15/h12-13H,4-7H2,1-3H3,(H2,10,11)
InChIKeyJEXZHJAWBRTTAJ-UHFFFAOYSA-N
XLogP-0.74
TPSA138.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide?
The IUPAC name of 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide (CID 76988701) is 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide.
What is the SMILES notation for 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide?
The canonical SMILES for 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide is CCC(CC)(NS(=O)(=O)CCS(C)(=O)=O)C(N)=NO.
What is the InChIKey of 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide?
The InChIKey is JEXZHJAWBRTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O5S2/c1-4-9(5-2,8(10)11-13)12-19(16,17)7-6-18(3,14)15/h12-13H,4-7H2,1-3H3,(H2,10,11).
What are the key properties of 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide?
2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide has a molecular weight of 315.42 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanimidamide is sourced from PubChem (CID 76988701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).