2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C21H27ClN4O2S — CID 111175928

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-2-23-21(25-16-18-6-5-7-19(22)14-18)24-15-17-8-10-20(11-9-17)29(27,28)26-12-3-4-13-26/h5-11,14H,2-4,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyJOAZYTYKBLHLBJ-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.38
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111175928) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111175928
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-2-23-21(25-16-18-6-5-7-19(22)14-18)24-15-17-8-10-20(11-9-17)29(27,28)26-12-3-4-13-26/h5-11,14H,2-4,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyJOAZYTYKBLHLBJ-UHFFFAOYSA-N
XLogP3.38
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine 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

2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111250397
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902212
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111175928) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is JOAZYTYKBLHLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-2-23-21(25-16-18-6-5-7-19(22)14-18)24-15-17-8-10-20(11-9-17)29(27,28)26-12-3-4-13-26/h5-11,14H,2-4,12-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 434.99 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111175928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).