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

C15H30F3N5O2S — CID 109378532

IUPACN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5O2S/c1-5-23(6-2)26(24,25)12-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyGAYBDCSKUHUZNN-UHFFFAOYSA-N
MW401.50 g/mol
LogP0.80
Rot. Bonds7

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

N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378532) has the molecular formula C15H30F3N5O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378532
Molecular FormulaC15H30F3N5O2S
Molecular Weight401.50 g/mol
Exact Mass401.21
IUPAC NameN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5O2S/c1-5-23(6-2)26(24,25)12-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyGAYBDCSKUHUZNN-UHFFFAOYSA-N
XLogP0.80
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.80
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378532) is N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GAYBDCSKUHUZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O2S/c1-5-23(6-2)26(24,25)12-7-20-14(19-4)22-10-8-21(9-11-22)13(3)15(16,17)18/h13H,5-12H2,1-4H3,(H,19,20).
What are the key properties of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 401.50 g/mol, XLogP of 0.80, 7 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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).