4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide

C16H26ClN5O2S — CID 111186563

IUPAC4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-8-7-19-16(18-2)22-11-9-21(10-12-22)15-6-4-5-14(17)13-15/h4-6,13,20H,3,7-12H2,1-2H3,(H,18,19)
InChIKeyRWSHZSZPVWDDSY-UHFFFAOYSA-N
MW387.94 g/mol
LogP0.98
Rot. Bonds6

About 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide

4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111186563) has the molecular formula C16H26ClN5O2S and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111186563
Molecular FormulaC16H26ClN5O2S
Molecular Weight387.94 g/mol
Exact Mass387.15
IUPAC Name4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-8-7-19-16(18-2)22-11-9-21(10-12-22)15-6-4-5-14(17)13-15/h4-6,13,20H,3,7-12H2,1-2H3,(H,18,19)
InChIKeyRWSHZSZPVWDDSY-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

4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
4-(3-chlorophenyl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186447
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
4-(3-chlorophenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-(3-chlorophenyl)-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111186759
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
4-(3-chlorophenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186560
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide (CID 111186563) is 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)NCCN/C(=N\C)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is RWSHZSZPVWDDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O2S/c1-3-25(23,24)20-8-7-19-16(18-2)22-11-9-21(10-12-22)15-6-4-5-14(17)13-15/h4-6,13,20H,3,7-12H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide?
4-(3-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-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111186563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).