N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide

C20H25ClN4OS — CID 111807772

IUPACN'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4OS/c21-18-6-8-19(9-7-18)24-11-13-25(14-12-24)20(22)23-10-15-27(26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,22,23)
InChIKeyYIDIAQCDBRBAJD-UHFFFAOYSA-N
MW404.97 g/mol
LogP2.73
Rot. Bonds6

About N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide

N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide (PubChem CID 111807772) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
PubChem CID111807772
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC NameN'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4OS/c21-18-6-8-19(9-7-18)24-11-13-25(14-12-24)20(22)23-10-15-27(26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,22,23)
InChIKeyYIDIAQCDBRBAJD-UHFFFAOYSA-N
XLogP2.73
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide
CID 111424439
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
4-(4-chlorophenyl)-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119146625
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide
CID 111042840
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
4-(4-chlorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide
CID 111092906
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075700
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111071067

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide (CID 111807772) is N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide is N/C(=N\CCS(=O)Cc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide?
The InChIKey is YIDIAQCDBRBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c21-18-6-8-19(9-7-18)24-11-13-25(14-12-24)20(22)23-10-15-27(26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,22,23).
What are the key properties of N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide?
N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide has a molecular weight of 404.97 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111807772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).