1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H30FIN4O2S — CID 111231188

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C21H29FN4O2S.HI/c1-4-23-21(24-13-17-9-11-20(22)12-10-17)25-14-18-7-5-6-8-19(18)15-29(27,28)26-16(2)3;/h5-12,16,26H,4,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyBRNYTZUWKQPNQF-UHFFFAOYSA-N
MW548.47 g/mol
LogP3.53
Rot. Bonds9

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111231188) has the molecular formula C21H30FIN4O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111231188
Molecular FormulaC21H30FIN4O2S
Molecular Weight548.47 g/mol
Exact Mass548.11
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C21H29FN4O2S.HI/c1-4-23-21(24-13-17-9-11-20(22)12-10-17)25-14-18-7-5-6-8-19(18)15-29(27,28)26-16(2)3;/h5-12,16,26H,4,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyBRNYTZUWKQPNQF-UHFFFAOYSA-N
XLogP3.53
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 53.53
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'}

Analyze 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-methylphenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899760
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940464
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
3-(4-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 18121351
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430990
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111198636
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111231188) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCc1ccccc1CS(=O)(=O)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BRNYTZUWKQPNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S.HI/c1-4-23-21(24-13-17-9-11-20(22)12-10-17)25-14-18-7-5-6-8-19(18)15-29(27,28)26-16(2)3;/h5-12,16,26H,4,13-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).