2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine

C22H24N4O2S — CID 129213956

IUPAC2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16(2)18-5-9-21(10-6-18)29(27,28)20-7-3-17(4-8-20)15-25-22(23)26-19-11-13-24-14-12-19/h3-14,16H,15H2,1-2H3,(H3,23,24,25,26)
InChIKeySWTLWNCUDYWCQL-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.96
Rot. Bonds6

About 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine

2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine (PubChem CID 129213956) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
PubChem CID129213956
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16(2)18-5-9-21(10-6-18)29(27,28)20-7-3-17(4-8-20)15-25-22(23)26-19-11-13-24-14-12-19/h3-14,16H,15H2,1-2H3,(H3,23,24,25,26)
InChIKeySWTLWNCUDYWCQL-UHFFFAOYSA-N
XLogP3.96
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.96
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

2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
CID 140620278
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
2-[[4-(methylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893252
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928257
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide
CID 138531780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine (CID 129213956) is 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine is CC(C)c1ccc(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The InChIKey is SWTLWNCUDYWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16(2)18-5-9-21(10-6-18)29(27,28)20-7-3-17(4-8-20)15-25-22(23)26-19-11-13-24-14-12-19/h3-14,16H,15H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine has a molecular weight of 408.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 129213956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).