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

C14H28F3N5O2S — CID 109377267

IUPACN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H28F3N5O2S/c1-4-18-13(19-6-7-20-25(23,24)5-2)22-10-8-21(9-11-22)12(3)14(15,16)17/h12,20H,4-11H2,1-3H3,(H,18,19)
InChIKeyFPKJOZBHCPMXTH-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.46
Rot. Bonds7

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

N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377267) has the molecular formula C14H28F3N5O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377267
Molecular FormulaC14H28F3N5O2S
Molecular Weight387.47 g/mol
Exact Mass387.19
IUPAC NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H28F3N5O2S/c1-4-18-13(19-6-7-20-25(23,24)5-2)22-10-8-21(9-11-22)12(3)14(15,16)17/h12,20H,4-11H2,1-3H3,(H,18,19)
InChIKeyFPKJOZBHCPMXTH-UHFFFAOYSA-N
XLogP0.46
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377267) is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FPKJOZBHCPMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O2S/c1-4-18-13(19-6-7-20-25(23,24)5-2)22-10-8-21(9-11-22)12(3)14(15,16)17/h12,20H,4-11H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 387.47 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).