1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine

C20H26ClN3O2S2 — CID 111372359

IUPAC1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O2S2/c1-22-20(24-13-14-27-19-10-8-18(21)9-11-19)23-12-5-15-28(25,26)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H2,22,23,24)
InChIKeyZMUZBHDWUHAMOE-UHFFFAOYSA-N
MW440.03 g/mol
LogP3.60
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine

1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine (PubChem CID 111372359) has the molecular formula C20H26ClN3O2S2 and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
PubChem CID111372359
Molecular FormulaC20H26ClN3O2S2
Molecular Weight440.03 g/mol
Exact Mass439.12
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O2S2/c1-22-20(24-13-14-27-19-10-8-18(21)9-11-19)23-12-5-15-28(25,26)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H2,22,23,24)
InChIKeyZMUZBHDWUHAMOE-UHFFFAOYSA-N
XLogP3.60
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 53.60
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'}

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Related Compounds

1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine (CID 111372359) is 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine?
The InChIKey is ZMUZBHDWUHAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S2/c1-22-20(24-13-14-27-19-10-8-18(21)9-11-19)23-12-5-15-28(25,26)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine?
1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine has a molecular weight of 440.03 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine is sourced from PubChem (CID 111372359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).