1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C17H22N4O4S — CID 111046426

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H22N4O4S/c1-19-26(22,23)14-7-4-12(5-8-14)11-20-17(18)21-13-6-9-15(24-2)16(10-13)25-3/h4-10,19H,11H2,1-3H3,(H3,18,20,21)
InChIKeyGEGRPOQBOQHWRP-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.54
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111046426) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111046426
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H22N4O4S/c1-19-26(22,23)14-7-4-12(5-8-14)11-20-17(18)21-13-6-9-15(24-2)16(10-13)25-3/h4-10,19H,11H2,1-3H3,(H3,18,20,21)
InChIKeyGEGRPOQBOQHWRP-UHFFFAOYSA-N
XLogP1.54
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
2-[[4-(methylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893252
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046400
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111046426) is 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is GEGRPOQBOQHWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-19-26(22,23)14-7-4-12(5-8-14)11-20-17(18)21-13-6-9-15(24-2)16(10-13)25-3/h4-10,19H,11H2,1-3H3,(H3,18,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 378.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).