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

C21H29ClIN5O2S — CID 111186550

IUPAC4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-3-24-21(25-16-17-6-4-9-20(14-17)30(28,29)23-2)27-12-10-26(11-13-27)19-8-5-7-18(22)15-19;/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,24,25);1H
InChIKeyFVIYVVJHRQIZBP-UHFFFAOYSA-N
MW577.92 g/mol
LogP3.15
Rot. Bonds6

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

4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186550) has the molecular formula C21H29ClIN5O2S and a molecular weight of 577.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111186550
Molecular FormulaC21H29ClIN5O2S
Molecular Weight577.92 g/mol
Exact Mass577.08
IUPAC Name4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-3-24-21(25-16-17-6-4-9-20(14-17)30(28,29)23-2)27-12-10-26(11-13-27)19-8-5-7-18(22)15-19;/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,24,25);1H
InChIKeyFVIYVVJHRQIZBP-UHFFFAOYSA-N
XLogP3.15
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.92
LogP ≤ 53.15
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'}

Analyze 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165542
3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111186499
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
N-ethyl-4-(4-fluorophenyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide
CID 111165105
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
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
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111186550) is 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FVIYVVJHRQIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S.HI/c1-3-24-21(25-16-17-6-4-9-20(14-17)30(28,29)23-2)27-12-10-26(11-13-27)19-8-5-7-18(22)15-19;/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.92 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).