1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide

C18H21FIN3O3S — CID 119164658

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20FN3O3S.HI/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17;/h1-8,16H,9-12H2,(H3,20,21,22);1H
InChIKeyAPBGCFUJFYFKCI-UHFFFAOYSA-N
MW505.35 g/mol
LogP2.65
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 119164658) has the molecular formula C18H21FIN3O3S and a molecular weight of 505.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
PubChem CID119164658
Molecular FormulaC18H21FIN3O3S
Molecular Weight505.35 g/mol
Exact Mass505.03
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20FN3O3S.HI/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17;/h1-8,16H,9-12H2,(H3,20,21,22);1H
InChIKeyAPBGCFUJFYFKCI-UHFFFAOYSA-N
XLogP2.65
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 52.65
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'}

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]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

2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140818
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111597591
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide (CID 119164658) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide is I.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
The InChIKey is APBGCFUJFYFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.HI/c19-13-5-7-14(8-6-13)26(23,24)12-10-21-18(20)22-16-9-11-25-17-4-2-1-3-15(16)17;/h1-8,16H,9-12H2,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 505.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 119164658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).