2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C22H31FIN3O3S — CID 111870371

IUPAC2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-4-30(27,28)15-14-25-22(24-13-12-18-6-5-7-19(23)16-18)26-20-8-10-21(11-9-20)29-17(2)3;/h5-11,16-17H,4,12-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyGMJHFQWMFQKCSV-UHFFFAOYSA-N
MW563.48 g/mol
LogP4.27
Rot. Bonds10

About 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111870371) has the molecular formula C22H31FIN3O3S and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111870371
Molecular FormulaC22H31FIN3O3S
Molecular Weight563.48 g/mol
Exact Mass563.11
IUPAC Name2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-4-30(27,28)15-14-25-22(24-13-12-18-6-5-7-19(23)16-18)26-20-8-10-21(11-9-20)29-17(2)3;/h5-11,16-17H,4,12-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyGMJHFQWMFQKCSV-UHFFFAOYSA-N
XLogP4.27
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 54.27
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

3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111870350
1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862477
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111870342
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111870374
1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322
1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111867234
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
3-[[[2-(2-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111862848
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111870371) is 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is GMJHFQWMFQKCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S.HI/c1-4-30(27,28)15-14-25-22(24-13-12-18-6-5-7-19(23)16-18)26-20-8-10-21(11-9-20)29-17(2)3;/h5-11,16-17H,4,12-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111870371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).