4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C20H28IN5O3S — CID 111133200

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C20H27N5O3S.HI/c1-22-20(23-15-16-6-5-7-17(14-16)29(21,26)27)25-12-10-24(11-13-25)18-8-3-4-9-19(18)28-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)(H2,21,26,27);1H
InChIKeyCZAOXBMHIFHYNK-UHFFFAOYSA-N
MW545.45 g/mol
LogP1.86
Rot. Bonds5

About 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133200) has the molecular formula C20H28IN5O3S and a molecular weight of 545.45 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111133200
Molecular FormulaC20H28IN5O3S
Molecular Weight545.45 g/mol
Exact Mass545.10
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C20H27N5O3S.HI/c1-22-20(23-15-16-6-5-7-17(14-16)29(21,26)27)25-12-10-24(11-13-25)18-8-3-4-9-19(18)28-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)(H2,21,26,27);1H
InChIKeyCZAOXBMHIFHYNK-UHFFFAOYSA-N
XLogP1.86
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133404
4-(2-methoxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133540
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133148
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
2-(dimethylamino)-N-[3-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111133546
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
N',4-dimethyl-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111210601
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111132918

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111133200) is 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CZAOXBMHIFHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S.HI/c1-22-20(23-15-16-6-5-7-17(14-16)29(21,26)27)25-12-10-24(11-13-25)18-8-3-4-9-19(18)28-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)(H2,21,26,27);1H.
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).