2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine

C20H25ClN4O2S — CID 140620278

IUPAC2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
SMILESCC1CCC(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)CC1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-14-2-5-18(12-19(14)21)28(26,27)17-6-3-15(4-7-17)13-24-20(22)25-16-8-10-23-11-9-16/h3-4,6-11,14,18-19H,2,5,12-13H2,1H3,(H3,22,23,24,25)
InChIKeyCICFGXCMOGZZQK-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.58
Rot. Bonds5

About 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine

2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine (PubChem CID 140620278) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
PubChem CID140620278
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
SMILESCC1CCC(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)CC1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-14-2-5-18(12-19(14)21)28(26,27)17-6-3-15(4-7-17)13-24-20(22)25-16-8-10-23-11-9-16/h3-4,6-11,14,18-19H,2,5,12-13H2,1H3,(H3,22,23,24,25)
InChIKeyCICFGXCMOGZZQK-UHFFFAOYSA-N
XLogP3.58
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-propan-2-ylphenyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
CID 129213956
1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620284
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140789693
1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620299
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
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111072240
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111059244

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine (CID 140620278) is 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine is CC1CCC(S(=O)(=O)c2ccc(C/N=C(\N)Nc3ccncc3)cc2)CC1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
The InChIKey is CICFGXCMOGZZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-14-2-5-18(12-19(14)21)28(26,27)17-6-3-15(4-7-17)13-24-20(22)25-16-8-10-23-11-9-16/h3-4,6-11,14,18-19H,2,5,12-13H2,1H3,(H3,22,23,24,25).
What are the key properties of 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine?
2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine has a molecular weight of 420.97 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 140620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).