N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H32F3N5O2S — CID 109376777

IUPACN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21)
InChIKeyWNQXMDZJELPDBK-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.19
Rot. Bonds8

About N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376777) has the molecular formula C16H32F3N5O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376777
Molecular FormulaC16H32F3N5O2S
Molecular Weight415.53 g/mol
Exact Mass415.22
IUPAC NameN'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21)
InChIKeyWNQXMDZJELPDBK-UHFFFAOYSA-N
XLogP1.19
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide 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 N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376777) is N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WNQXMDZJELPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-13-27(25,26)24(6-2)7-3)23-11-9-22(10-12-23)14(4)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21).
What are the key properties of N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 415.53 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).