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

C18H23ClN4O2S — CID 111358024

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O2S/c1-2-21-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(20,24)25/h3-9,12H,2,10-11,13H2,1H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyIJFHMGAXYGFZSB-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.29
Rot. Bonds7

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111358024) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111358024
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O2S/c1-2-21-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(20,24)25/h3-9,12H,2,10-11,13H2,1H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyIJFHMGAXYGFZSB-UHFFFAOYSA-N
XLogP2.29
TPSA96.58 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 ≤ 52.29
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-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111588654
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
1-ethyl-2-[(4-sulfamoylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349918
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111176404
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111358024) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is IJFHMGAXYGFZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-2-21-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(20,24)25/h3-9,12H,2,10-11,13H2,1H3,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 394.93 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111358024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).