4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide

C22H30FN5O2S — CID 111038078

IUPAC4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O2S/c1-17(2)26-31(29,30)16-19-6-4-3-5-18(19)15-25-22(24)28-13-11-27(12-14-28)21-9-7-20(23)8-10-21/h3-10,17,26H,11-16H2,1-2H3,(H2,24,25)
InChIKeyBBAXEYUXPSRNQE-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.29
Rot. Bonds7

About 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111038078) has the molecular formula C22H30FN5O2S and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111038078
Molecular FormulaC22H30FN5O2S
Molecular Weight447.58 g/mol
Exact Mass447.21
IUPAC Name4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O2S/c1-17(2)26-31(29,30)16-19-6-4-3-5-18(19)15-25-22(24)28-13-11-27(12-14-28)21-9-7-20(23)8-10-21/h3-10,17,26H,11-16H2,1-2H3,(H2,24,25)
InChIKeyBBAXEYUXPSRNQE-UHFFFAOYSA-N
XLogP2.29
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.29
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'}

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Related Compounds

N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111082266
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111074504
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
1-cyclopropyl-1-methyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110029664
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
1,1,3,3-tetramethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038051
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
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663332

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111038078) is 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide is CC(C)NS(=O)(=O)Cc1ccccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is BBAXEYUXPSRNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S/c1-17(2)26-31(29,30)16-19-6-4-3-5-18(19)15-25-22(24)28-13-11-27(12-14-28)21-9-7-20(23)8-10-21/h3-10,17,26H,11-16H2,1-2H3,(H2,24,25).
What are the key properties of 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 447.58 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111038078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).