1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide

C22H30FIN4O2S — CID 110992232

IUPAC1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC1CCCC1.I
InChIInChI=1S/C22H29FN4O2S.HI/c1-2-24-22(27-20-10-3-4-11-20)25-15-18-8-6-12-21(14-18)30(28,29)26-16-17-7-5-9-19(23)13-17;/h5-9,12-14,20,26H,2-4,10-11,15-16H2,1H3,(H2,24,25,27);1H
InChIKeyNDJAAOQJROOPBU-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.92
Rot. Bonds8

About 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110992232) has the molecular formula C22H30FIN4O2S and a molecular weight of 560.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110992232
Molecular FormulaC22H30FIN4O2S
Molecular Weight560.48 g/mol
Exact Mass560.11
IUPAC Name1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC1CCCC1.I
InChIInChI=1S/C22H29FN4O2S.HI/c1-2-24-22(27-20-10-3-4-11-20)25-15-18-8-6-12-21(14-18)30(28,29)26-16-17-7-5-9-19(23)13-17;/h5-9,12-14,20,26H,2-4,10-11,15-16H2,1H3,(H2,24,25,27);1H
InChIKeyNDJAAOQJROOPBU-UHFFFAOYSA-N
XLogP3.92
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
CID 122098577
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclobutanecarboxamide
CID 47067287
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110957515
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125456

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 110992232) is 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NDJAAOQJROOPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S.HI/c1-2-24-22(27-20-10-3-4-11-20)25-15-18-8-6-12-21(14-18)30(28,29)26-16-17-7-5-9-19(23)13-17;/h5-9,12-14,20,26H,2-4,10-11,15-16H2,1H3,(H2,24,25,27);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110992232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).