2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

C20H29IN4O2S — CID 111082238

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-15-9-8-11-17(13-15)23-19(21)22-14-16-10-6-7-12-18(16)27(25,26)24-20(2,3)4;/h6-13,24H,5,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyXXNXAPADGQZGDO-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.87
Rot. Bonds6

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111082238) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111082238
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-15-9-8-11-17(13-15)23-19(21)22-14-16-10-6-7-12-18(16)27(25,26)24-20(2,3)4;/h6-13,24H,5,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyXXNXAPADGQZGDO-UHFFFAOYSA-N
XLogP3.87
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.87
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

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111082228
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037889
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110914565
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111082238) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccccc2S(=O)(=O)NC(C)(C)C)c1.I.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is XXNXAPADGQZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-5-15-9-8-11-17(13-15)23-19(21)22-14-16-10-6-7-12-18(16)27(25,26)24-20(2,3)4;/h6-13,24H,5,14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.87, 6 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-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111082238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).