1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C19H24FN3O2S2 — CID 111310808

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24FN3O2S2/c1-21-19(22-12-5-14-26-17-10-8-16(20)9-11-17)23-13-15-27(24,25)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3,(H2,21,22,23)
InChIKeyVGHZSPZDLOOPPM-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.95
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 111310808) has the molecular formula C19H24FN3O2S2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID111310808
Molecular FormulaC19H24FN3O2S2
Molecular Weight409.55 g/mol
Exact Mass409.13
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24FN3O2S2/c1-21-19(22-12-5-14-26-17-10-8-16(20)9-11-17)23-13-15-27(24,25)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3,(H2,21,22,23)
InChIKeyVGHZSPZDLOOPPM-UHFFFAOYSA-N
XLogP2.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine 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-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 111310808) is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is VGHZSPZDLOOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S2/c1-21-19(22-12-5-14-26-17-10-8-16(20)9-11-17)23-13-15-27(24,25)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 409.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 111310808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).