3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide

C9H17F3N4O3S — CID 103369412

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
SMILESCS(=O)(=O)N1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4O3S/c1-20(18,19)16-4-2-15(3-5-16)6-7(8(13)14-17)9(10,11)12/h7,17H,2-6H2,1H3,(H2,13,14)
InChIKeyYBDDJPTYXBAVCB-UHFFFAOYSA-N
MW318.32 g/mol
LogP-0.51
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide (PubChem CID 103369412) has the molecular formula C9H17F3N4O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
PubChem CID103369412
Molecular FormulaC9H17F3N4O3S
Molecular Weight318.32 g/mol
Exact Mass318.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
SMILESCS(=O)(=O)N1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4O3S/c1-20(18,19)16-4-2-15(3-5-16)6-7(8(13)14-17)9(10,11)12/h7,17H,2-6H2,1H3,(H2,13,14)
InChIKeyYBDDJPTYXBAVCB-UHFFFAOYSA-N
XLogP-0.51
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-0.51
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'}

Analyze 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide (CID 103369412) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide is CS(=O)(=O)N1CCN(CC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The InChIKey is YBDDJPTYXBAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O3S/c1-20(18,19)16-4-2-15(3-5-16)6-7(8(13)14-17)9(10,11)12/h7,17H,2-6H2,1H3,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide has a molecular weight of 318.32 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103369412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).