4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide

C16H26ClN5O2S — CID 111177346

IUPAC4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-9-8-19-16(18-2)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyKWLFYCXYMDWIPY-UHFFFAOYSA-N
MW387.94 g/mol
LogP0.98
Rot. Bonds6

About 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide

4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111177346) has the molecular formula C16H26ClN5O2S and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111177346
Molecular FormulaC16H26ClN5O2S
Molecular Weight387.94 g/mol
Exact Mass387.15
IUPAC Name4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-9-8-19-16(18-2)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyKWLFYCXYMDWIPY-UHFFFAOYSA-N
XLogP0.98
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 50.98
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-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186563
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
4-(2-chlorophenyl)-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide
CID 111177618
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177513
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
4-(2-chlorophenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111177797
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide (CID 111177346) is 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is KWLFYCXYMDWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-9-8-19-16(18-2)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 387.94 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).