4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide

C16H26ClIN4O2S — CID 111177333

IUPAC4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C16H25ClN4O2S.HI/c1-18-16(19-8-5-13-24(2,22)23)21-11-9-20(10-12-21)15-7-4-3-6-14(15)17;/h3-4,6-7H,5,8-13H2,1-2H3,(H,18,19);1H
InChIKeyMGMFYTTXQNEKBQ-UHFFFAOYSA-N
MW500.83 g/mol
LogP2.09
Rot. Bonds5

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

4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111177333) has the molecular formula C16H26ClIN4O2S and a molecular weight of 500.83 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111177333
Molecular FormulaC16H26ClIN4O2S
Molecular Weight500.83 g/mol
Exact Mass500.05
IUPAC Name4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C16H25ClN4O2S.HI/c1-18-16(19-8-5-13-24(2,22)23)21-11-9-20(10-12-21)15-7-4-3-6-14(15)17;/h3-4,6-7H,5,8-13H2,1-2H3,(H,18,19);1H
InChIKeyMGMFYTTXQNEKBQ-UHFFFAOYSA-N
XLogP2.09
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 52.09
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-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177513
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
4-(2-chlorophenyl)-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide
CID 111177618
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111177805
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide (CID 111177333) is 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MGMFYTTXQNEKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2S.HI/c1-18-16(19-8-5-13-24(2,22)23)21-11-9-20(10-12-21)15-7-4-3-6-14(15)17;/h3-4,6-7H,5,8-13H2,1-2H3,(H,18,19);1H.
What are the key properties of 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.83 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).