1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

C18H23ClN4O2S — CID 111176654

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O2S/c1-3-21-18(22-12-14-6-4-8-16(19)10-14)23-13-15-7-5-9-17(11-15)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyUZCOBMCUKVASPA-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.50
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111176654) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111176654
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O2S/c1-3-21-18(22-12-14-6-4-8-16(19)10-14)23-13-15-7-5-9-17(11-15)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyUZCOBMCUKVASPA-UHFFFAOYSA-N
XLogP2.50
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708427
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111175928

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111176654) is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is UZCOBMCUKVASPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-3-21-18(22-12-14-6-4-8-16(19)10-14)23-13-15-7-5-9-17(11-15)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 394.93 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111176654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).