4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

C22H29ClN4O2S — CID 111264121

IUPAC4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H29ClN4O2S/c1-4-24-22(25-16-18-6-9-20(10-7-18)30(3,28)29)27-13-11-26(12-14-27)21-15-19(23)8-5-17(21)2/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25)
InChIKeyYFHJBFGJJMRXGG-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.34
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111264121) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111264121
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H29ClN4O2S/c1-4-24-22(25-16-18-6-9-20(10-7-18)30(3,28)29)27-13-11-26(12-14-27)21-15-19(23)8-5-17(21)2/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25)
InChIKeyYFHJBFGJJMRXGG-UHFFFAOYSA-N
XLogP3.34
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.34
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-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (CID 111264121) is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is YFHJBFGJJMRXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-4-24-22(25-16-18-6-9-20(10-7-18)30(3,28)29)27-13-11-26(12-14-27)21-15-19(23)8-5-17(21)2/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 449.02 g/mol, XLogP of 3.34, 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-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).