4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide

C19H30FN5O3S — CID 111811168

IUPAC4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCS(=O)(=O)NCC1CCCCO1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN5O3S/c20-16-4-6-17(7-5-16)24-9-11-25(12-10-24)19(21)22-8-14-29(26,27)23-15-18-3-1-2-13-28-18/h4-7,18,23H,1-3,8-15H2,(H2,21,22)
InChIKeyJNSXXULKEMZRCL-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.75
Rot. Bonds7

About 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide (PubChem CID 111811168) has the molecular formula C19H30FN5O3S and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide
PubChem CID111811168
Molecular FormulaC19H30FN5O3S
Molecular Weight427.55 g/mol
Exact Mass427.21
IUPAC Name4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCS(=O)(=O)NCC1CCCCO1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN5O3S/c20-16-4-6-17(7-5-16)24-9-11-25(12-10-24)19(21)22-8-14-29(26,27)23-15-18-3-1-2-13-28-18/h4-7,18,23H,1-3,8-15H2,(H2,21,22)
InChIKeyJNSXXULKEMZRCL-UHFFFAOYSA-N
XLogP0.75
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111811167
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
4-(4-chlorophenyl)-N'-[2-(oxan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110018760
4-(4-chlorophenyl)-N'-[3-(oxan-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110033350
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylpropanamide
CID 111075503
1,1-dimethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119147595
N-ethyl-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pyrrolidine-1-carboximidamide
CID 111826122
N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119119468
4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
CID 111043812
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide (CID 111811168) is 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide is N/C(=N\CCS(=O)(=O)NCC1CCCCO1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is JNSXXULKEMZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O3S/c20-16-4-6-17(7-5-16)24-9-11-25(12-10-24)19(21)22-8-14-29(26,27)23-15-18-3-1-2-13-28-18/h4-7,18,23H,1-3,8-15H2,(H2,21,22).
What are the key properties of 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111811168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).