N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C17H29FIN5O2S — CID 111165006

IUPACN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H28FN5O2S.HI/c1-3-19-17(20-9-10-21-26(24,25)4-2)23-13-11-22(12-14-23)16-7-5-15(18)6-8-16;/h5-8,21H,3-4,9-14H2,1-2H3,(H,19,20);1H
InChIKeyUWLFYLBACNIRHH-UHFFFAOYSA-N
MW513.42 g/mol
LogP1.47
Rot. Bonds7

About N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165006) has the molecular formula C17H29FIN5O2S and a molecular weight of 513.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111165006
Molecular FormulaC17H29FIN5O2S
Molecular Weight513.42 g/mol
Exact Mass513.11
IUPAC NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H28FN5O2S.HI/c1-3-19-17(20-9-10-21-26(24,25)4-2)23-13-11-22(12-14-23)16-7-5-15(18)6-8-16;/h5-8,21H,3-4,9-14H2,1-2H3,(H,19,20);1H
InChIKeyUWLFYLBACNIRHH-UHFFFAOYSA-N
XLogP1.47
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111500162
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165542

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111165006) is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(=O)(=O)CC)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UWLFYLBACNIRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5O2S.HI/c1-3-19-17(20-9-10-21-26(24,25)4-2)23-13-11-22(12-14-23)16-7-5-15(18)6-8-16;/h5-8,21H,3-4,9-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).