1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide

C15H23ClIN3O3S — CID 120973790

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)cc1Cl.I
InChIInChI=1S/C15H22ClN3O3S.HI/c1-22-13-6-5-11(9-12(13)16)19-14(17)18-10-15(23(2,20)21)7-3-4-8-15;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyRRYZGCCRZADXIR-UHFFFAOYSA-N
MW487.79 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 120973790) has the molecular formula C15H23ClIN3O3S and a molecular weight of 487.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID120973790
Molecular FormulaC15H23ClIN3O3S
Molecular Weight487.79 g/mol
Exact Mass487.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)cc1Cl.I
InChIInChI=1S/C15H22ClN3O3S.HI/c1-22-13-6-5-11(9-12(13)16)19-14(17)18-10-15(23(2,20)21)7-3-4-8-15;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyRRYZGCCRZADXIR-UHFFFAOYSA-N
XLogP3.05
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 53.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
CID 120973744
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
CID 120973631
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide (CID 120973790) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is RRYZGCCRZADXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S.HI/c1-22-13-6-5-11(9-12(13)16)19-14(17)18-10-15(23(2,20)21)7-3-4-8-15;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 487.79 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).