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

C20H28IN5O2S — CID 110961646

IUPACN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-21-20(23-16-17-8-10-19(11-9-17)28(26,27)22-2)25-14-12-24(13-15-25)18-6-4-3-5-7-18;/h3-11,22H,12-16H2,1-2H3,(H,21,23);1H
InChIKeyVZJBZPLPEYGEFG-UHFFFAOYSA-N
MW529.45 g/mol
LogP2.11
Rot. Bonds5

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

N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961646) has the molecular formula C20H28IN5O2S and a molecular weight of 529.45 g/mol. Its IUPAC name is N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110961646
Molecular FormulaC20H28IN5O2S
Molecular Weight529.45 g/mol
Exact Mass529.10
IUPAC NameN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-21-20(23-16-17-8-10-19(11-9-17)28(26,27)22-2)25-14-12-24(13-15-25)18-6-4-3-5-7-18;/h3-11,22H,12-16H2,1-2H3,(H,21,23);1H
InChIKeyVZJBZPLPEYGEFG-UHFFFAOYSA-N
XLogP2.11
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 52.11
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'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984645
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
4-ethoxy-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111959821
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961646) is N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VZJBZPLPEYGEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.HI/c1-21-20(23-16-17-8-10-19(11-9-17)28(26,27)22-2)25-14-12-24(13-15-25)18-6-4-3-5-7-18;/h3-11,22H,12-16H2,1-2H3,(H,21,23);1H.
What are the key properties of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).