4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide

C17H28ClIN4O2S — CID 111264270

IUPAC4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C17H27ClN4O2S.HI/c1-14-5-6-15(18)13-16(14)21-8-10-22(11-9-21)17(19-2)20-7-4-12-25(3,23)24;/h5-6,13H,4,7-12H2,1-3H3,(H,19,20);1H
InChIKeyVHHUHRPZNBIFDQ-UHFFFAOYSA-N
MW514.86 g/mol
LogP2.40
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264270) has the molecular formula C17H28ClIN4O2S and a molecular weight of 514.86 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111264270
Molecular FormulaC17H28ClIN4O2S
Molecular Weight514.86 g/mol
Exact Mass514.07
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C17H27ClN4O2S.HI/c1-14-5-6-15(18)13-16(14)21-8-10-22(11-9-21)17(19-2)20-7-4-12-25(3,23)24;/h5-6,13H,4,7-12H2,1-3H3,(H,19,20);1H
InChIKeyVHHUHRPZNBIFDQ-UHFFFAOYSA-N
XLogP2.40
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 52.40
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
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-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
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-(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-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
4-(5-chloro-2-methylphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264276
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide (CID 111264270) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCS(C)(=O)=O)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VHHUHRPZNBIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S.HI/c1-14-5-6-15(18)13-16(14)21-8-10-22(11-9-21)17(19-2)20-7-4-12-25(3,23)24;/h5-6,13H,4,7-12H2,1-3H3,(H,19,20);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.86 g/mol, XLogP of 2.40, 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'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).