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

C17H32F3N5O2S — CID 109378353

IUPACN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2S/c1-3-21-16(22-7-12-28(26,27)23-13-15-5-4-6-15)25-10-8-24(9-11-25)14(2)17(18,19)20/h14-15,23H,3-13H2,1-2H3,(H,21,22)
InChIKeyUATIBGOMJKFSKO-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.24
Rot. Bonds8

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

N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378353) has the molecular formula C17H32F3N5O2S and a molecular weight of 427.54 g/mol. Its IUPAC name is N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378353
Molecular FormulaC17H32F3N5O2S
Molecular Weight427.54 g/mol
Exact Mass427.22
IUPAC NameN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2S/c1-3-21-16(22-7-12-28(26,27)23-13-15-5-4-6-15)25-10-8-24(9-11-25)14(2)17(18,19)20/h14-15,23H,3-13H2,1-2H3,(H,21,22)
InChIKeyUATIBGOMJKFSKO-UHFFFAOYSA-N
XLogP1.24
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.24
H-Bond Donors ≤ 52
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 N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378353) is N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is UATIBGOMJKFSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2S/c1-3-21-16(22-7-12-28(26,27)23-13-15-5-4-6-15)25-10-8-24(9-11-25)14(2)17(18,19)20/h14-15,23H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 427.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).