N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H29FIN5O2S — CID 111165542

IUPACN-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C21H28FN5O2S.HI/c1-3-24-21(25-16-17-5-4-6-20(15-17)30(28,29)23-2)27-13-11-26(12-14-27)19-9-7-18(22)8-10-19;/h4-10,15,23H,3,11-14,16H2,1-2H3,(H,24,25);1H
InChIKeyGUBXZMFJPSHMKW-UHFFFAOYSA-N
MW561.47 g/mol
LogP2.64
Rot. Bonds6

About N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165542) has the molecular formula C21H29FIN5O2S and a molecular weight of 561.47 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111165542
Molecular FormulaC21H29FIN5O2S
Molecular Weight561.47 g/mol
Exact Mass561.11
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C21H28FN5O2S.HI/c1-3-24-21(25-16-17-5-4-6-20(15-17)30(28,29)23-2)27-13-11-26(12-14-27)19-9-7-18(22)8-10-19;/h4-10,15,23H,3,11-14,16H2,1-2H3,(H,24,25);1H
InChIKeyGUBXZMFJPSHMKW-UHFFFAOYSA-N
XLogP2.64
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

N-ethyl-4-(4-fluorophenyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide
CID 111165105
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111164905
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111165542) is N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GUBXZMFJPSHMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S.HI/c1-3-24-21(25-16-17-5-4-6-20(15-17)30(28,29)23-2)27-13-11-26(12-14-27)19-9-7-18(22)8-10-19;/h4-10,15,23H,3,11-14,16H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 561.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).