1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine

C17H20FN3O4S — CID 46379169

IUPAC1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine
SMILESCOc1ccc(N/C(=N/Cc2ccc(F)cc2)NS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H20FN3O4S/c1-24-15-9-8-14(10-16(15)25-2)20-17(21-26(3,22)23)19-11-12-4-6-13(18)7-5-12/h4-10H,11H2,1-3H3,(H2,19,20,21)
InChIKeyIUUINQDRVPHACU-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.36
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine

1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine (PubChem CID 46379169) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine
PubChem CID46379169
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine
SMILESCOc1ccc(N/C(=N/Cc2ccc(F)cc2)NS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H20FN3O4S/c1-24-15-9-8-14(10-16(15)25-2)20-17(21-26(3,22)23)19-11-12-4-6-13(18)7-5-12/h4-10H,11H2,1-3H3,(H2,19,20,21)
InChIKeyIUUINQDRVPHACU-UHFFFAOYSA-N
XLogP2.36
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046426
1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine
CID 46379145
2-[[N'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethoxyphenyl)-3-methylsulfonylguanidine
CID 46379143
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252029
1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[[N'-benzyl-N-(3-ethoxy-4-methoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044813
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126058112

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine (CID 46379169) is 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine is COc1ccc(N/C(=N/Cc2ccc(F)cc2)NS(C)(=O)=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine?
The InChIKey is IUUINQDRVPHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-24-15-9-8-14(10-16(15)25-2)20-17(21-26(3,22)23)19-11-12-4-6-13(18)7-5-12/h4-10H,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine?
1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine has a molecular weight of 381.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 46379169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).