N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C12H24F3N5O2S — CID 109378366

IUPACN-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(N)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O2S/c1-3-17-11(18-4-9-23(16,21)22)20-7-5-19(6-8-20)10(2)12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18)(H2,16,21,22)
InChIKeyQQCLGYALTLNABU-UHFFFAOYSA-N
MW359.42 g/mol
LogP-0.19
Rot. Bonds5

About N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378366) has the molecular formula C12H24F3N5O2S and a molecular weight of 359.42 g/mol. Its IUPAC name is N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378366
Molecular FormulaC12H24F3N5O2S
Molecular Weight359.42 g/mol
Exact Mass359.16
IUPAC NameN-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(N)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O2S/c1-3-17-11(18-4-9-23(16,21)22)20-7-5-19(6-8-20)10(2)12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18)(H2,16,21,22)
InChIKeyQQCLGYALTLNABU-UHFFFAOYSA-N
XLogP-0.19
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.19
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-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378366) is N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCS(N)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QQCLGYALTLNABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N5O2S/c1-3-17-11(18-4-9-23(16,21)22)20-7-5-19(6-8-20)10(2)12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18)(H2,16,21,22).
What are the key properties of N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 359.42 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-sulfamoylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).