N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C16H27FIN5O2S — CID 111093532

IUPACN'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H26FN5O2S.HI/c1-2-25(23,24)20-9-3-8-19-16(18)22-12-10-21(11-13-22)15-6-4-14(17)5-7-15;/h4-7,20H,2-3,8-13H2,1H3,(H2,18,19);1H
InChIKeyQZXZITVQHKGQCN-UHFFFAOYSA-N
MW499.39 g/mol
LogP1.21
Rot. Bonds7

About N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111093532) has the molecular formula C16H27FIN5O2S and a molecular weight of 499.39 g/mol. Its IUPAC name is N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111093532
Molecular FormulaC16H27FIN5O2S
Molecular Weight499.39 g/mol
Exact Mass499.09
IUPAC NameN'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H26FN5O2S.HI/c1-2-25(23,24)20-9-3-8-19-16(18)22-12-10-21(11-13-22)15-6-4-14(17)5-7-15;/h4-7,20H,2-3,8-13H2,1H3,(H2,18,19);1H
InChIKeyQZXZITVQHKGQCN-UHFFFAOYSA-N
XLogP1.21
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 51.21
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-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
CID 111043812
N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111802329
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201
N'-(2-butoxyethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111075047
4-(4-fluorophenyl)-N'-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111035685

Frequently Asked Questions

What is the IUPAC name of N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111093532) is N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCS(=O)(=O)NCCC/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QZXZITVQHKGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O2S.HI/c1-2-25(23,24)20-9-3-8-19-16(18)22-12-10-21(11-13-22)15-6-4-14(17)5-7-15;/h4-7,20H,2-3,8-13H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111093532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).