4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H29ClIN5O2S — CID 111264150

IUPAC4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-16-4-7-18(22)14-20(16)26-10-12-27(13-11-26)21(23-2)25-15-17-5-8-19(9-6-17)30(28,29)24-3;/h4-9,14,24H,10-13,15H2,1-3H3,(H,23,25);1H
InChIKeyRXNNDTINWSTQAL-UHFFFAOYSA-N
MW577.92 g/mol
LogP3.07
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264150) has the molecular formula C21H29ClIN5O2S and a molecular weight of 577.92 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111264150
Molecular FormulaC21H29ClIN5O2S
Molecular Weight577.92 g/mol
Exact Mass577.08
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-16-4-7-18(22)14-20(16)26-10-12-27(13-11-26)21(23-2)25-15-17-5-8-19(9-6-17)30(28,29)24-3;/h4-9,14,24H,10-13,15H2,1-3H3,(H,23,25);1H
InChIKeyRXNNDTINWSTQAL-UHFFFAOYSA-N
XLogP3.07
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.92
LogP ≤ 53.07
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

4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
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-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111264121
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111264150) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RXNNDTINWSTQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S.HI/c1-16-4-7-18(22)14-20(16)26-10-12-27(13-11-26)21(23-2)25-15-17-5-8-19(9-6-17)30(28,29)24-3;/h4-9,14,24H,10-13,15H2,1-3H3,(H,23,25);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.92 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 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-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).