4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide

C23H33N5O2S — CID 111238485

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H33N5O2S/c1-18-7-5-10-22(19(18)2)27-11-13-28(14-12-27)23(24-3)26-16-20-8-6-9-21(15-20)17-31(29,30)25-4/h5-10,15,25H,11-14,16-17H2,1-4H3,(H,24,26)
InChIKeyQZLLWRDAQUKYRR-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.25
Rot. Bonds6

About 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide

4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111238485) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111238485
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H33N5O2S/c1-18-7-5-10-22(19(18)2)27-11-13-28(14-12-27)23(24-3)26-16-20-8-6-9-21(15-20)17-31(29,30)25-4/h5-10,15,25H,11-14,16-17H2,1-4H3,(H,24,26)
InChIKeyQZLLWRDAQUKYRR-UHFFFAOYSA-N
XLogP2.25
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.25
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'}

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Related Compounds

N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
4-(2,3-dimethylphenyl)-N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111238453
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
CID 111238333
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111238485) is 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is QZLLWRDAQUKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-18-7-5-10-22(19(18)2)27-11-13-28(14-12-27)23(24-3)26-16-20-8-6-9-21(15-20)17-31(29,30)25-4/h5-10,15,25H,11-14,16-17H2,1-4H3,(H,24,26).
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 443.62 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111238485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).