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

C21H28ClN3O2S — CID 111882247

IUPAC2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1Cl
InChIInChI=1S/C21H28ClN3O2S/c1-2-23-21(25-15-13-19-11-6-7-12-20(19)22)24-14-8-16-28(26,27)17-18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3,(H2,23,24,25)
InChIKeyPZBHLVYLAKTUSA-UHFFFAOYSA-N
MW421.99 g/mol
LogP3.44
Rot. Bonds10

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

2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine (PubChem CID 111882247) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
PubChem CID111882247
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1Cl
InChIInChI=1S/C21H28ClN3O2S/c1-2-23-21(25-15-13-19-11-6-7-12-20(19)22)24-14-8-16-28(26,27)17-18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3,(H2,23,24,25)
InChIKeyPZBHLVYLAKTUSA-UHFFFAOYSA-N
XLogP3.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 53.44
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-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882411
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974393
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111887827
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine (CID 111882247) is 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1Cl.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine?
The InChIKey is PZBHLVYLAKTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-2-23-21(25-15-13-19-11-6-7-12-20(19)22)24-14-8-16-28(26,27)17-18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine?
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine has a molecular weight of 421.99 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111882247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).