N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C22H31FIN5O2S — CID 111082266

IUPACN'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H30FN5O2S.HI/c1-22(2,3)26-31(29,30)20-7-5-4-6-17(20)16-25-21(24)28-14-12-27(13-15-28)19-10-8-18(23)9-11-19;/h4-11,26H,12-16H2,1-3H3,(H2,24,25);1H
InChIKeySAWSBUDFPMAAGO-UHFFFAOYSA-N
MW575.49 g/mol
LogP3.16
Rot. Bonds5

About N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111082266) has the molecular formula C22H31FIN5O2S and a molecular weight of 575.49 g/mol. Its IUPAC name is N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111082266
Molecular FormulaC22H31FIN5O2S
Molecular Weight575.49 g/mol
Exact Mass575.12
IUPAC NameN'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H30FN5O2S.HI/c1-22(2,3)26-31(29,30)20-7-5-4-6-17(20)16-25-21(24)28-14-12-27(13-15-28)19-10-8-18(23)9-11-19;/h4-11,26H,12-16H2,1-3H3,(H2,24,25);1H
InChIKeySAWSBUDFPMAAGO-UHFFFAOYSA-N
XLogP3.16
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 53.16
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-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111038078
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111074504
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111082266) is N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CC(C)(C)NS(=O)(=O)c1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SAWSBUDFPMAAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S.HI/c1-22(2,3)26-31(29,30)20-7-5-4-6-17(20)16-25-21(24)28-14-12-27(13-15-28)19-10-8-18(23)9-11-19;/h4-11,26H,12-16H2,1-3H3,(H2,24,25);1H.
What are the key properties of N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).