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

C19H25ClIN5O2S — CID 111046455

IUPAC4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I
InChIInChI=1S/C19H24ClN5O2S.HI/c1-22-28(26,27)18-8-2-15(3-9-18)14-23-19(21)25-12-10-24(11-13-25)17-6-4-16(20)5-7-17;/h2-9,22H,10-14H2,1H3,(H2,21,23);1H
InChIKeyYQYAPPLQXHLEMS-UHFFFAOYSA-N
MW549.87 g/mol
LogP2.50
Rot. Bonds5

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

4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111046455) has the molecular formula C19H25ClIN5O2S and a molecular weight of 549.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111046455
Molecular FormulaC19H25ClIN5O2S
Molecular Weight549.87 g/mol
Exact Mass549.05
IUPAC Name4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I
InChIInChI=1S/C19H24ClN5O2S.HI/c1-22-28(26,27)18-8-2-15(3-9-18)14-23-19(21)25-12-10-24(11-13-25)17-6-4-16(20)5-7-17;/h2-9,22H,10-14H2,1H3,(H2,21,23);1H
InChIKeyYQYAPPLQXHLEMS-UHFFFAOYSA-N
XLogP2.50
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.87
LogP ≤ 52.50
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

4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111064965
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111048884
4-(4-chlorophenyl)-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068344
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083944
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111046455) is 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CNS(=O)(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YQYAPPLQXHLEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S.HI/c1-22-28(26,27)18-8-2-15(3-9-18)14-23-19(21)25-12-10-24(11-13-25)17-6-4-16(20)5-7-17;/h2-9,22H,10-14H2,1H3,(H2,21,23);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.87 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).