N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H31IN4O3S — CID 109425927

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-23-22(24-17-18-9-7-8-12-21(18)30(27,28)25(2)3)26-15-13-20(14-16-26)29-19-10-5-4-6-11-19;/h4-12,20H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyJEKGEWAHTNADEG-UHFFFAOYSA-N
MW558.49 g/mol
LogP3.17
Rot. Bonds6

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109425927) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109425927
Molecular FormulaC22H31IN4O3S
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-23-22(24-17-18-9-7-8-12-21(18)30(27,28)25(2)3)26-15-13-20(14-16-26)29-19-10-5-4-6-11-19;/h4-12,20H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyJEKGEWAHTNADEG-UHFFFAOYSA-N
XLogP3.17
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133712
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186046
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427760
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205312
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109425927) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JEKGEWAHTNADEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c1-23-22(24-17-18-9-7-8-12-21(18)30(27,28)25(2)3)26-15-13-20(14-16-26)29-19-10-5-4-6-11-19;/h4-12,20H,13-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).