1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide

C17H30FIN4O2S — CID 111158314

IUPAC1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC.I
InChIInChI=1S/C17H29FN4O2S.HI/c1-5-7-11-22(4)17(19-6-2)20-10-12-25(23,24)21-15-9-8-14(3)16(18)13-15;/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,19,20);1H
InChIKeyJOFZHHWKVWUWML-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.19
Rot. Bonds9

About 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide

1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111158314) has the molecular formula C17H30FIN4O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide
PubChem CID111158314
Molecular FormulaC17H30FIN4O2S
Molecular Weight500.42 g/mol
Exact Mass500.11
IUPAC Name1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC.I
InChIInChI=1S/C17H29FN4O2S.HI/c1-5-7-11-22(4)17(19-6-2)20-10-12-25(23,24)21-15-9-8-14(3)16(18)13-15;/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,19,20);1H
InChIKeyJOFZHHWKVWUWML-UHFFFAOYSA-N
XLogP3.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974384
N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide
CID 111210959
(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550332
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977776
1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192811
N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 107491506
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111159266
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181596
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide (CID 111158314) is 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is JOFZHHWKVWUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O2S.HI/c1-5-7-11-22(4)17(19-6-2)20-10-12-25(23,24)21-15-9-8-14(3)16(18)13-15;/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide?
1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 500.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).