4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide

C16H25FN4O2S — CID 111752144

IUPAC4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESCC(C)(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H25FN4O2S/c1-16(2,24(3,22)23)12-19-15(18)21-10-8-20(9-11-21)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3,(H2,18,19)
InChIKeyOWZVITCXKDBMQH-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.09
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide (PubChem CID 111752144) has the molecular formula C16H25FN4O2S and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
PubChem CID111752144
Molecular FormulaC16H25FN4O2S
Molecular Weight356.47 g/mol
Exact Mass356.17
IUPAC Name4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESCC(C)(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H25FN4O2S/c1-16(2,24(3,22)23)12-19-15(18)21-10-8-20(9-11-21)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3,(H2,18,19)
InChIKeyOWZVITCXKDBMQH-UHFFFAOYSA-N
XLogP1.09
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
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-(2,4-difluorophenyl)-2-hydroxypropyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111823761
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819681
N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111082266
4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide
CID 120973595
N'-but-2-ynyl-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 75482749
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide (CID 111752144) is 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide is CC(C)(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide?
The InChIKey is OWZVITCXKDBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2S/c1-16(2,24(3,22)23)12-19-15(18)21-10-8-20(9-11-21)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3,(H2,18,19).
What are the key properties of 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide has a molecular weight of 356.47 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111752144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).