1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide

C19H31FIN3O3S2 — CID 109440314

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H30FN3O3S2.HI/c1-3-21-19(23-15-8-7-9-16(14-15)27(24)4-2)22-12-13-28(25,26)18-11-6-5-10-17(18)20;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyMFSAVVYMLDILNM-UHFFFAOYSA-N
MW559.51 g/mol
LogP2.85
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 109440314) has the molecular formula C19H31FIN3O3S2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
PubChem CID109440314
Molecular FormulaC19H31FIN3O3S2
Molecular Weight559.51 g/mol
Exact Mass559.08
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H30FN3O3S2.HI/c1-3-21-19(23-15-8-7-9-16(14-15)27(24)4-2)22-12-13-28(25,26)18-11-6-5-10-17(18)20;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyMFSAVVYMLDILNM-UHFFFAOYSA-N
XLogP2.85
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 52.85
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-cyclohexyl-3-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 111578248
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109439878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide (CID 109440314) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The InChIKey is MFSAVVYMLDILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S2.HI/c1-3-21-19(23-15-8-7-9-16(14-15)27(24)4-2)22-12-13-28(25,26)18-11-6-5-10-17(18)20;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 559.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 109440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).