N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

C18H28F3N5O2S — CID 111234153

IUPACN-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-9-5-8-23-17(22-2)26-12-10-25(11-13-26)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14,24H,3,5,8-13H2,1-2H3,(H,22,23)
InChIKeyCDIKLWSIOZFCEL-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.73
Rot. Bonds7

About N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 111234153) has the molecular formula C18H28F3N5O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID111234153
Molecular FormulaC18H28F3N5O2S
Molecular Weight435.52 g/mol
Exact Mass435.19
IUPAC NameN-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-9-5-8-23-17(22-2)26-12-10-25(11-13-26)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14,24H,3,5,8-13H2,1-2H3,(H,22,23)
InChIKeyCDIKLWSIOZFCEL-UHFFFAOYSA-N
XLogP1.73
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.73
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'}

Analyze N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186563
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234184
N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242999
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111233903
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 111234153) is N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is CCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is CDIKLWSIOZFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-9-5-8-23-17(22-2)26-12-10-25(11-13-26)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14,24H,3,5,8-13H2,1-2H3,(H,22,23).
What are the key properties of N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 435.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).