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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).