2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C17H21BrIN3O2S — CID 111807871

IUPAC2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(Br)cc2)cc1C.I
InChIInChI=1S/C17H20BrN3O2S.HI/c1-12-3-6-15(11-13(12)2)21-17(19)20-9-10-24(22,23)16-7-4-14(18)5-8-16;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyZIOYKPXWCHUXLY-UHFFFAOYSA-N
MW538.25 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111807871) has the molecular formula C17H21BrIN3O2S and a molecular weight of 538.25 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111807871
Molecular FormulaC17H21BrIN3O2S
Molecular Weight538.25 g/mol
Exact Mass536.96
IUPAC Name2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(Br)cc2)cc1C.I
InChIInChI=1S/C17H20BrN3O2S.HI/c1-12-3-6-15(11-13(12)2)21-17(19)20-9-10-24(22,23)16-7-4-14(18)5-8-16;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyZIOYKPXWCHUXLY-UHFFFAOYSA-N
XLogP3.88
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.25
LogP ≤ 53.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
CID 111075534
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
CID 122099318
2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111062380
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111806611
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076217
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111807871) is 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(Br)cc2)cc1C.I.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is ZIOYKPXWCHUXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S.HI/c1-12-3-6-15(11-13(12)2)21-17(19)20-9-10-24(22,23)16-7-4-14(18)5-8-16;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 538.25 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111807871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).