1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine

C20H26ClN3O2S — CID 111358744

IUPAC1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O2S/c1-22-20(24-13-11-17-9-5-10-19(21)15-17)23-12-6-14-27(25,26)16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16H2,1H3,(H2,22,23,24)
InChIKeyQOWRFBMVPLQYIY-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.05
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine

1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine (PubChem CID 111358744) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
PubChem CID111358744
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O2S/c1-22-20(24-13-11-17-9-5-10-19(21)15-17)23-12-6-14-27(25,26)16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16H2,1H3,(H2,22,23,24)
InChIKeyQOWRFBMVPLQYIY-UHFFFAOYSA-N
XLogP3.05
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-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-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
CID 111381105
1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
CID 111372359
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine (CID 111358744) is 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine?
The InChIKey is QOWRFBMVPLQYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-22-20(24-13-11-17-9-5-10-19(21)15-17)23-12-6-14-27(25,26)16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine?
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine has a molecular weight of 407.97 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111358744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).