N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C19H27N7O2S — CID 111205312

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27N7O2S/c1-20-18(25-11-13-26(14-12-25)19-21-9-6-10-22-19)23-15-16-7-4-5-8-17(16)29(27,28)24(2)3/h4-10H,11-15H2,1-3H3,(H,20,23)
InChIKeyVOBYDHMXBRCOLL-UHFFFAOYSA-N
MW417.54 g/mol
LogP0.62
Rot. Bonds5

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205312) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205312
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27N7O2S/c1-20-18(25-11-13-26(14-12-25)19-21-9-6-10-22-19)23-15-16-7-4-5-8-17(16)29(27,28)24(2)3/h4-10H,11-15H2,1-3H3,(H,20,23)
InChIKeyVOBYDHMXBRCOLL-UHFFFAOYSA-N
XLogP0.62
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186046
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133712
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388
N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205447
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205312) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is VOBYDHMXBRCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-20-18(25-11-13-26(14-12-25)19-21-9-6-10-22-19)23-15-16-7-4-5-8-17(16)29(27,28)24(2)3/h4-10H,11-15H2,1-3H3,(H,20,23).
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 417.54 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).