1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H26ClIN4O2S — CID 111883116

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1cccc(CS(=O)(=O)NC)c1.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-21-19(23-11-10-17-8-3-4-9-18(17)20)24-13-15-6-5-7-16(12-15)14-27(25,26)22-2;/h3-9,12,22H,10-11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyPBJAPBMQLYVNOE-UHFFFAOYSA-N
MW536.87 g/mol
LogP2.91
Rot. Bonds8

About 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111883116) has the molecular formula C19H26ClIN4O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111883116
Molecular FormulaC19H26ClIN4O2S
Molecular Weight536.87 g/mol
Exact Mass536.05
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1cccc(CS(=O)(=O)NC)c1.I
InChIInChI=1S/C19H25ClN4O2S.HI/c1-21-19(23-11-10-17-8-3-4-9-18(17)20)24-13-15-6-5-7-16(12-15)14-27(25,26)22-2;/h3-9,12,22H,10-11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyPBJAPBMQLYVNOE-UHFFFAOYSA-N
XLogP2.91
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.87
LogP ≤ 52.91
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-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110996215
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111882479
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111882314
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111338717
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111883116) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1Cl)NCc1cccc(CS(=O)(=O)NC)c1.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PBJAPBMQLYVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S.HI/c1-21-19(23-11-10-17-8-3-4-9-18(17)20)24-13-15-6-5-7-16(12-15)14-27(25,26)22-2;/h3-9,12,22H,10-11,13-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.87 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111883116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).