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

C22H31FIN5O2S — CID 111148234

IUPACN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H30FN5O2S.HI/c1-4-24-22(25-17-18-9-5-8-12-21(18)31(29,30)26(2)3)28-15-13-27(14-16-28)20-11-7-6-10-19(20)23;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H
InChIKeyBIWNOSFDIPUCFS-UHFFFAOYSA-N
MW575.49 g/mol
LogP2.98
Rot. Bonds6

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

N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148234) has the molecular formula C22H31FIN5O2S and a molecular weight of 575.49 g/mol. Its IUPAC name is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111148234
Molecular FormulaC22H31FIN5O2S
Molecular Weight575.49 g/mol
Exact Mass575.12
IUPAC NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H30FN5O2S.HI/c1-4-24-22(25-17-18-9-5-8-12-21(18)31(29,30)26(2)3)28-15-13-27(14-16-28)20-11-7-6-10-19(20)23;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H
InChIKeyBIWNOSFDIPUCFS-UHFFFAOYSA-N
XLogP2.98
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 52.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963881
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956660
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143883
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186046
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111148234) is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BIWNOSFDIPUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S.HI/c1-4-24-22(25-17-18-9-5-8-12-21(18)31(29,30)26(2)3)28-15-13-27(14-16-28)20-11-7-6-10-19(20)23;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H.
What are the key properties of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).