4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H30IN5O2S — CID 110960184

IUPAC4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H29N5O2S.HI/c1-22-21(24-16-18-8-10-20(11-9-18)29(27,28)23-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19;/h3-11,23H,12-17H2,1-2H3,(H,22,24);1H
InChIKeyGSCKHKPGFSPCPB-UHFFFAOYSA-N
MW543.48 g/mol
LogP2.11
Rot. Bonds6

About 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110960184) has the molecular formula C21H30IN5O2S and a molecular weight of 543.48 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110960184
Molecular FormulaC21H30IN5O2S
Molecular Weight543.48 g/mol
Exact Mass543.12
IUPAC Name4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H29N5O2S.HI/c1-22-21(24-16-18-8-10-20(11-9-18)29(27,28)23-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19;/h3-11,23H,12-17H2,1-2H3,(H,22,24);1H
InChIKeyGSCKHKPGFSPCPB-UHFFFAOYSA-N
XLogP2.11
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984645
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110960184) is 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GSCKHKPGFSPCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.HI/c1-22-21(24-16-18-8-10-20(11-9-18)29(27,28)23-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19;/h3-11,23H,12-17H2,1-2H3,(H,22,24);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).