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

C13H26F3N5O2S — CID 109376225

IUPACN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5O2S/c1-4-24(22,23)19-6-5-18-12(17-3)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18)
InChIKeyKSXXJUGKYUGASC-UHFFFAOYSA-N
MW373.45 g/mol
LogP0.07
Rot. Bonds6

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

N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376225) has the molecular formula C13H26F3N5O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376225
Molecular FormulaC13H26F3N5O2S
Molecular Weight373.45 g/mol
Exact Mass373.18
IUPAC NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5O2S/c1-4-24(22,23)19-6-5-18-12(17-3)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18)
InChIKeyKSXXJUGKYUGASC-UHFFFAOYSA-N
XLogP0.07
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.07
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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Related Compounds

N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377025
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377145
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate
CID 109377153
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109377152
N'-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376142
N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379216
N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379198
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376225) is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCS(=O)(=O)NCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KSXXJUGKYUGASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5O2S/c1-4-24(22,23)19-6-5-18-12(17-3)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18).
What are the key properties of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 373.45 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).