1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine

C20H26ClN3O2S — CID 111174000

IUPAC1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H26ClN3O2S/c1-2-22-20(24-15-18-11-6-7-12-19(18)21)23-13-8-14-27(25,26)16-17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24)
InChIKeyMNYPUKXXOAWBGS-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.40
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine

1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine (PubChem CID 111174000) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
PubChem CID111174000
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H26ClN3O2S/c1-2-22-20(24-15-18-11-6-7-12-19(18)21)23-13-8-14-27(25,26)16-17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24)
InChIKeyMNYPUKXXOAWBGS-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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'}

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Related Compounds

2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955317
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine (CID 111174000) is 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1Cl)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine?
The InChIKey is MNYPUKXXOAWBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-2-22-20(24-15-18-11-6-7-12-19(18)21)23-13-8-14-27(25,26)16-17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine?
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine has a molecular weight of 407.97 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111174000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).