2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide

C14H22IN3O2S — CID 120973744

IUPAC2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCS(=O)(=O)C1(C/N=C(\N)Nc2ccccc2)CCCC1.I
InChIInChI=1S/C14H21N3O2S.HI/c1-20(18,19)14(9-5-6-10-14)11-16-13(15)17-12-7-3-2-4-8-12;/h2-4,7-8H,5-6,9-11H2,1H3,(H3,15,16,17);1H
InChIKeyMCNKAWFIXKFLHG-UHFFFAOYSA-N
MW423.32 g/mol
LogP2.39
Rot. Bonds4

About 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide

2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 120973744) has the molecular formula C14H22IN3O2S and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID120973744
Molecular FormulaC14H22IN3O2S
Molecular Weight423.32 g/mol
Exact Mass423.05
IUPAC Name2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCS(=O)(=O)C1(C/N=C(\N)Nc2ccccc2)CCCC1.I
InChIInChI=1S/C14H21N3O2S.HI/c1-20(18,19)14(9-5-6-10-14)11-16-13(15)17-12-7-3-2-4-8-12;/h2-4,7-8H,5-6,9-11H2,1H3,(H3,15,16,17);1H
InChIKeyMCNKAWFIXKFLHG-UHFFFAOYSA-N
XLogP2.39
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
2-[(1-methylcyclobutyl)methyl]-1-phenylguanidine;hydroiodide
CID 111824737
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-phenylguanidine;hydroiodide
CID 110033010
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 120662779
1-phenyl-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970168
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-cyclobutyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 122096093
2-[[2-(methanesulfonamido)cyclohexyl]methyl]-1-phenylguanidine;hydroiodide
CID 120973222

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide (CID 120973744) is 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide is CS(=O)(=O)C1(C/N=C(\N)Nc2ccccc2)CCCC1.I.
What is the InChIKey of 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is MCNKAWFIXKFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.HI/c1-20(18,19)14(9-5-6-10-14)11-16-13(15)17-12-7-3-2-4-8-12;/h2-4,7-8H,5-6,9-11H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide?
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 423.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 120973744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).