1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C17H28FIN4O2S2 — CID 111529032

IUPAC1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C17H27FN4O2S2.HI/c1-12-4-5-14(11-16(12)18)22-26(23,24)9-8-20-17(19-2)21-13-6-7-15(10-13)25-3;/h4-5,11,13,15,22H,6-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyLFVJYMMGOXBZGG-UHFFFAOYSA-N
MW530.47 g/mol
LogP2.94
Rot. Bonds7

About 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529032) has the molecular formula C17H28FIN4O2S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529032
Molecular FormulaC17H28FIN4O2S2
Molecular Weight530.47 g/mol
Exact Mass530.07
IUPAC Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C17H27FN4O2S2.HI/c1-12-4-5-14(11-16(12)18)22-26(23,24)9-8-20-17(19-2)21-13-6-7-15(10-13)25-3;/h4-5,11,13,15,22H,6-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyLFVJYMMGOXBZGG-UHFFFAOYSA-N
XLogP2.94
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
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

1-(cyclopropylmethyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111867717
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111391874
1-(2-ethylbutyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 111890601
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178998
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137705
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 110944094
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530124
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855619
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529032) is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is LFVJYMMGOXBZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2S2.HI/c1-12-4-5-14(11-16(12)18)22-26(23,24)9-8-20-17(19-2)21-13-6-7-15(10-13)25-3;/h4-5,11,13,15,22H,6-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 530.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).