N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C21H29N5O3S — CID 111186046

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H29N5O3S/c1-22-21(23-16-17-8-4-7-11-20(17)30(28,29)24(2)3)26-14-12-25(13-15-26)18-9-5-6-10-19(18)27/h4-11,27H,12-16H2,1-3H3,(H,22,23)
InChIKeyVGKQAEVQAONXCS-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.54
Rot. Bonds5

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111186046) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111186046
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H29N5O3S/c1-22-21(23-16-17-8-4-7-11-20(17)30(28,29)24(2)3)26-14-12-25(13-15-26)18-9-5-6-10-19(18)27/h4-11,27H,12-16H2,1-3H3,(H,22,23)
InChIKeyVGKQAEVQAONXCS-UHFFFAOYSA-N
XLogP1.54
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.54
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'}

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Related Compounds

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-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205312
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185557
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'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148234
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(2-piperidin-1-ylanilino)acetamide
CID 29455899
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111186046) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is VGKQAEVQAONXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-22-21(23-16-17-8-4-7-11-20(17)30(28,29)24(2)3)26-14-12-25(13-15-26)18-9-5-6-10-19(18)27/h4-11,27H,12-16H2,1-3H3,(H,22,23).
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 431.56 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111186046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).