1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H27IN4O3S — CID 111215724

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C19H26N4O3S.HI/c1-20-19(21-13-15-9-5-7-11-17(15)26-4)22-14-16-10-6-8-12-18(16)27(24,25)23(2)3;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyFBWIJFKFBOQURI-UHFFFAOYSA-N
MW518.42 g/mol
LogP2.43
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111215724) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111215724
Molecular FormulaC19H27IN4O3S
Molecular Weight518.42 g/mol
Exact Mass518.08
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C19H26N4O3S.HI/c1-20-19(21-13-15-9-5-7-11-17(15)26-4)22-14-16-10-6-8-12-18(16)27(24,25)23(2)3;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyFBWIJFKFBOQURI-UHFFFAOYSA-N
XLogP2.43
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900566
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111217668
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417849
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678220
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111215724) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OC)NCc1ccccc1S(=O)(=O)N(C)C.I.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FBWIJFKFBOQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-20-19(21-13-15-9-5-7-11-17(15)26-4)22-14-16-10-6-8-12-18(16)27(24,25)23(2)3;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111215724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).