4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide

C17H27ClN4O2S — CID 111264107

IUPAC4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H27ClN4O2S/c1-4-25(23,24)12-7-20-17(19-3)22-10-8-21(9-11-22)16-13-15(18)6-5-14(16)2/h5-6,13H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyPDEGEASASDGCDV-UHFFFAOYSA-N
MW386.95 g/mol
LogP1.78
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111264107) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111264107
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H27ClN4O2S/c1-4-25(23,24)12-7-20-17(19-3)22-10-8-21(9-11-22)16-13-15(18)6-5-14(16)2/h5-6,13H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyPDEGEASASDGCDV-UHFFFAOYSA-N
XLogP1.78
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.78
H-Bond Donors ≤ 51
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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Related Compounds

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111264363
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119131338
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111264121

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide (CID 111264107) is 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is PDEGEASASDGCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S/c1-4-25(23,24)12-7-20-17(19-3)22-10-8-21(9-11-22)16-13-15(18)6-5-14(16)2/h5-6,13H,4,7-12H2,1-3H3,(H,19,20).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 386.95 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111264107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).