1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide

C19H26ClIN4O2S — CID 111176667

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-2-21-19(23-14-17-9-6-10-18(20)13-17)22-11-12-27(25,26)24-15-16-7-4-3-5-8-16;/h3-10,13,24H,2,11-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyFTFIQZRXTFFALS-UHFFFAOYSA-N
MW536.87 g/mol
LogP3.13
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111176667) has the molecular formula C19H26ClIN4O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111176667
Molecular FormulaC19H26ClIN4O2S
Molecular Weight536.87 g/mol
Exact Mass536.05
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-2-21-19(23-14-17-9-6-10-18(20)13-17)22-11-12-27(25,26)24-15-16-7-4-3-5-8-16;/h3-10,13,24H,2,11-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyFTFIQZRXTFFALS-UHFFFAOYSA-N
XLogP3.13
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.87
LogP ≤ 53.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249513
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264928
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882411
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111415415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111176667) is 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is FTFIQZRXTFFALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S.HI/c1-2-21-19(23-14-17-9-6-10-18(20)13-17)22-11-12-27(25,26)24-15-16-7-4-3-5-8-16;/h3-10,13,24H,2,11-12,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 536.87 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).