2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide

C10H20F3N5O2S — CID 114813236

IUPAC2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)(C)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H20F3N5O2S/c1-9(2,8(14)15)17-3-5-18(6-4-17)21(19,20)16-7-10(11,12)13/h16H,3-7H2,1-2H3,(H3,14,15)
InChIKeyCLMNXJFHDAVWBB-UHFFFAOYSA-N
MW331.36 g/mol
LogP-0.28
Rot. Bonds5

About 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide

2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide (PubChem CID 114813236) has the molecular formula C10H20F3N5O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
PubChem CID114813236
Molecular FormulaC10H20F3N5O2S
Molecular Weight331.36 g/mol
Exact Mass331.13
IUPAC Name2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)(C)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H20F3N5O2S/c1-9(2,8(14)15)17-3-5-18(6-4-17)21(19,20)16-7-10(11,12)13/h16H,3-7H2,1-2H3,(H3,14,15)
InChIKeyCLMNXJFHDAVWBB-UHFFFAOYSA-N
XLogP-0.28
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide (CID 114813236) is 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide is [H]/N=C(\N)C(C)(C)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The InChIKey is CLMNXJFHDAVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N5O2S/c1-9(2,8(14)15)17-3-5-18(6-4-17)21(19,20)16-7-10(11,12)13/h16H,3-7H2,1-2H3,(H3,14,15).
What are the key properties of 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide has a molecular weight of 331.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 114813236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).