2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C19H27IN4O2S — CID 111082228

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)cc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-14-9-11-16(12-10-14)22-18(20)21-13-15-7-5-6-8-17(15)26(24,25)23-19(2,3)4;/h5-12,23H,13H2,1-4H3,(H3,20,21,22);1H
InChIKeyAWOUEXSFJLOWKX-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.62
Rot. Bonds5

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111082228) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111082228
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)cc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-14-9-11-16(12-10-14)22-18(20)21-13-15-7-5-6-8-17(15)26(24,25)23-19(2,3)4;/h5-12,23H,13H2,1-4H3,(H3,20,21,22);1H
InChIKeyAWOUEXSFJLOWKX-UHFFFAOYSA-N
XLogP3.62
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.62
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'}

Analyze 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide 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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111082238
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111082272
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110914565
1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070711
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111082266
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111082228) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)cc1.I.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is AWOUEXSFJLOWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-14-9-11-16(12-10-14)22-18(20)21-13-15-7-5-6-8-17(15)26(24,25)23-19(2,3)4;/h5-12,23H,13H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111082228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).