1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine

C22H24N4O2S — CID 129213971

IUPAC1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)c2cc(C)cc(C)c2)cc1)Nc1ccncc1
InChIInChI=1S/C22H24N4O2S/c1-16-12-17(2)14-21(13-16)29(27,28)20-6-4-18(5-7-20)15-25-22(23-3)26-19-8-10-24-11-9-19/h4-14H,15H2,1-3H3,(H2,23,24,25,26)
InChIKeyQEZAGTCOJULUKW-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.72
Rot. Bonds5

About 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine

1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine (PubChem CID 129213971) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
PubChem CID129213971
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)c2cc(C)cc(C)c2)cc1)Nc1ccncc1
InChIInChI=1S/C22H24N4O2S/c1-16-12-17(2)14-21(13-16)29(27,28)20-6-4-18(5-7-20)15-25-22(23-3)26-19-8-10-24-11-9-19/h4-14H,15H2,1-3H3,(H2,23,24,25,26)
InChIKeyQEZAGTCOJULUKW-UHFFFAOYSA-N
XLogP3.72
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.72
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

1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
CID 129213887
3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
CID 129213976
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
4-[(3,5-dimethylphenyl)sulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109060958
N-ethyl-4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 164515186
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111648629
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The IUPAC name of 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine (CID 129213971) is 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine is C/N=C(\NCc1ccc(S(=O)(=O)c2cc(C)cc(C)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The InChIKey is QEZAGTCOJULUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-12-17(2)14-21(13-16)29(27,28)20-6-4-18(5-7-20)15-25-22(23-3)26-19-8-10-24-11-9-19/h4-14H,15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine has a molecular weight of 408.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylphenyl)sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine is sourced from PubChem (CID 129213971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).