4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide

C18H29N5O3S — CID 110963881

IUPAC4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H29N5O3S/c1-5-19-18(23-12-10-22(11-13-23)15(2)24)20-14-16-8-6-7-9-17(16)27(25,26)21(3)4/h6-9H,5,10-14H2,1-4H3,(H,19,20)
InChIKeyXWBFPXWHZLTBBG-UHFFFAOYSA-N
MW395.53 g/mol
LogP0.57
Rot. Bonds5

About 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963881) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110963881
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H29N5O3S/c1-5-19-18(23-12-10-22(11-13-23)15(2)24)20-14-16-8-6-7-9-17(16)27(25,26)21(3)4/h6-9H,5,10-14H2,1-4H3,(H,19,20)
InChIKeyXWBFPXWHZLTBBG-UHFFFAOYSA-N
XLogP0.57
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.57
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

N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956660
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148234
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143883
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110964100
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide (CID 110963881) is 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is XWBFPXWHZLTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-5-19-18(23-12-10-22(11-13-23)15(2)24)20-14-16-8-6-7-9-17(16)27(25,26)21(3)4/h6-9H,5,10-14H2,1-4H3,(H,19,20).
What are the key properties of 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 395.53 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).