4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide

C18H30ClN5O2S — CID 111177640

IUPAC4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21)
InChIKeyWMUNJRDWUSMWGY-UHFFFAOYSA-N
MW415.99 g/mol
LogP1.71
Rot. Bonds7

About 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide

4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111177640) has the molecular formula C18H30ClN5O2S and a molecular weight of 415.99 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111177640
Molecular FormulaC18H30ClN5O2S
Molecular Weight415.99 g/mol
Exact Mass415.18
IUPAC Name4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21)
InChIKeyWMUNJRDWUSMWGY-UHFFFAOYSA-N
XLogP1.71
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.71
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'}

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Related Compounds

N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
4-(2-chlorophenyl)-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide
CID 111177618
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
1-[3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111177805
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177513
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide (CID 111177640) is 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is WMUNJRDWUSMWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O2S/c1-4-27(25,26)22(3)11-7-10-21-18(20-2)24-14-12-23(13-15-24)17-9-6-5-8-16(17)19/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide?
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 415.99 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111177640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).